AC1Mfd3A
Basic information
- CAS
5804-65-9- Standard SMILES
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(OC)c(OCc2ccccc2)c1- InChIKey
ZDMIYPVKRJXUNU-UHFFFAOYSA-N- Molecular formula
- C29H33NO5S
- Average molar mass
- 507.6 g/mol
- Monoisotopic mass
- 507.20794433
Names & identifiers
- Preferred name
- AC1Mfd3A
- IUPAC
- 2-ethylsulfanylethyl 4-(4-methoxy-3-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
Names & synonyms
AC1MFD3A5804-65-9DTXSID90386709RefChem:314024DTXCID903377312-(ethylsulfanyl)ethyl 4-[3-(benzyloxy)-4-methoxyphenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylateCBMicro_015254ChemDiv1_018052HMS638E12STK024930AKOS001746411AKOS022080175
Show more names
2-ethylsulfanylethyl 4-(4-methoxy-3-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylateBIM-0015153.P001ST50722549SR-01000533317SR-01000533317-12-(ethylthio)ethyl 4-[3-(benzyloxy)-4-methoxyphenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate2-ethylthioethyl 4-[4-methoxy-3-(phenylmethoxy)phenyl]-2-methyl-5-oxo-1,4,6,7, 8-pentahydroquinoline-3-carboxylate
Database identifiers
- CAS
5804-65-9- PubChem CID
- 2869802
- DTXSID
DTXSID90386709
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 99.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 11
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 847
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Compound notes
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