Basic information
- CAS
80106-55-4- Standard SMILES
CCCCOC(=O)CCC1Cc2cc(OCc3ccccc3)ccc2C1=O- InChIKey
IDROYMAZHPWYMG-UHFFFAOYSA-N- Molecular formula
- C23H26O4
- Average molar mass
- 366.4 g/mol
- Monoisotopic mass
- 366.18310931
Overview
has uterine relaxant effect; structure given in first source
Names & identifiers
- Preferred name
- 5-Benzyloxy-1-oxo-2-butyl-2-indan propionic acid
- IUPAC
- butyl 3-(3-oxo-6-phenylmethoxy-1,2-dihydroinden-2-yl)propanoate
- English name
- 5-benzyloxy-1-oxo-2-butyl-2-indan propionic acid
- Molecular formula
- C23H26O4
- Molecular weight
- 366.45
Names & synonyms
5-Bobip80106-55-45-Benzyloxy-1-oxo-2-butyl-2-indan propionic acid1H-Indene-2-propanoic acid, 2-butyl-2,3-dihydro-1-oxo-5-(phenylmethoxy)-RefChem:102054butyl 3-[5-(benzyloxy)-1-oxo-2,3-dihydro-1h-inden-2-yl]propanoateDTXSID801000970
Database identifiers
- CAS
80106-55-4- PubChem CID
- 133370
- DTXSID
DTXSID801000970
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 10
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 483
Physicochemical properties
- Boiling point
- 565.726 · 565.726±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.154 · 1.154±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.559 · 4.559±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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