5-Isobenzofurancarboxylic acid, 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1-ethyl-2-methyl-1H-indol-3-yl)-1,3-dihydro-1-oxo-, hexadecyl ester
Basic information
- CAS
69898-63-1- Standard SMILES
CCCCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(c1ccc(N(CC)CC)cc1OCC)(c1c(C)n(CC)c3ccccc13)OC2=O- InChIKey
FGRUXJLXBWXXGP-UHFFFAOYSA-N- Molecular formula
- C48H66N2O5
- Average molar mass
- 751 g/mol
- Monoisotopic mass
- 750.49717321
Names & identifiers
- Preferred name
- 5-Isobenzofurancarboxylic acid, 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1-ethyl-2-methyl-1H-indol-3-yl)-1,3-dihydro-1-oxo-, hexadecyl ester
- IUPAC
- hexadecyl 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1-ethyl-2-methylindol-3-yl)-1-oxo-2-benzofuran-5-carboxylate
- English name
- hexadecyl 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1-ethyl-2-methyl-1H-indol-3-yl)-1,3-dihydro-1-oxoisobenzofuran-5-carboxylate
- Molecular formula
- C48H66N2O5
- Molecular weight
- 751.05
Names & synonyms
EINECS 274-205-05-Isobenzofurancarboxylic acid, 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1-ethyl-2-methyl-1H-indol-3-yl)-1,3-dihydro-1-oxo-, hexadecyl esterDTXSID308875235-Isobenzofurancarboxylic acid, 3-(4-(diethylamino)-2-ethoxyphenyl)-3-(1-ethyl-2-methyl-1H-indol-3-yl)-1,3-dihydro-1-oxo-, hexadecyl esterRefChem:536444DTXCID50102681469898-63-1Hexadecyl 3-(4-(diethylamino)-2-ethoxyphenyl)-3-(1-ethyl-2-methyl-1H-indol-3-yl)-1,3-dihydro-1-oxoisobenzofuran-5-carboxylateFGRUXJLXBWXXGP-UHFFFAOYSA-Nhexadecyl 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1-ethyl-2-methyl-1H-indol-3-yl)-1-oxo-1,3-dihydro-2-benzofuran-5-carboxylateNS00062091hexadecyl 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1-ethyl-2-methyl-1H-indol-3-yl)-1,3-dihydro-1-oxoisobenzofuran-5-carboxylate
Show more names
3-[4-(Diethylamino)-2-ethoxyphenyl]-3-(1-ethyl-2-methyl-1H-indol-3-yl)-1,3-dihydro-1-oxo-5-isobenzofurancarboxylic acid hexadecyl ester
Database identifiers
- CAS
69898-63-1- PubChem CID
- 112176
- DTXSID
DTXSID30887523- EC Number
- 274-205-0
- Nikkaji
- J318.085I
Properties
Computed structural properties
- XLogP
- 14.1
- Topological polar surface area
- 70 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 25
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,130
Physicochemical properties
- Boiling point
- 834.8 · 834.8±65.0 °C(Predicted)
- Density
- 1.07 · 1.07±0.1 g/cm3(Predicted)
- pka
- 5.61 · 5.61±0.50(Predicted)
- EPA Substance Registry System
- 5 · 5-Isobenzofurancarboxylic acid, 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1-ethyl-2-methyl-1H-indol-3-yl)-1,3-dihydro-1-oxo-, hexadecyl ester (69898-63-1)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information5-Isobenzofurancarboxylic acid, 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1-ethyl-2-methyl-1H-indol-3-yl)-1,3-dihydro-1-oxo-, hexadecyl ester: INACTIVE
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Compound notes
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