methyl 4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]benzoate

C21H17NO3 — CID 803008

IUPACmethyl 4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CC(=O)Nc3c2ccc2ccccc32)cc1
InChIInChI=1S/C21H17NO3/c1-25-21(24)15-8-6-14(7-9-15)18-12-19(23)22-20-16-5-3-2-4-13(16)10-11-17(18)20/h2-11,18H,12H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyUUFIOPQHDRCUCM-SFHVURJKSA-N
MW331.37 g/mol
LogP4.10
Rot. Bonds2

About methyl 4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]benzoate

methyl 4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]benzoate (PubChem CID 803008) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl 4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]benzoate
PubChem CID803008
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Namemethyl 4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CC(=O)Nc3c2ccc2ccccc32)cc1
InChIInChI=1S/C21H17NO3/c1-25-21(24)15-8-6-14(7-9-15)18-12-19(23)22-20-16-5-3-2-4-13(16)10-11-17(18)20/h2-11,18H,12H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyUUFIOPQHDRCUCM-SFHVURJKSA-N
XLogP4.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]benzoate with MolForge

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Related Compounds

(4S)-4-(4-phenylphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 1268646
4-naphthalen-2-yl-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 2879509
[2,6-dimethoxy-4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]phenyl] acetate
CID 1123360
4-(3-hydroxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 2992745
methyl 4-(8-methyl-2-oxo-7-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-4-yl)benzoate
CID 169411206
(4S)-4-(3-ethoxy-4-hydroxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 721560
4-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 2882925
4-(3-iodophenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 633987
4-(3-phenoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 3115454
(4R)-4-(4-methoxy-3-phenylmethoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 1117589
methyl 4-[(11R,15R,16R)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaen-16-yl]benzoate
CID 7366829
4-[2-(difluoromethyl)phenyl]-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 143519900

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]benzoate?
The IUPAC name of methyl 4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]benzoate (CID 803008) is methyl 4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]benzoate?
The canonical SMILES for methyl 4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]benzoate is COC(=O)c1ccc([C@@H]2CC(=O)Nc3c2ccc2ccccc32)cc1.
What is the InChIKey of methyl 4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]benzoate?
The InChIKey is UUFIOPQHDRCUCM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H17NO3/c1-25-21(24)15-8-6-14(7-9-15)18-12-19(23)22-20-16-5-3-2-4-13(16)10-11-17(18)20/h2-11,18H,12H2,1H3,(H,22,23)/t18-/m0/s1.
What are the key properties of methyl 4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]benzoate?
methyl 4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]benzoate has a molecular weight of 331.37 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4S)-2-oxo-3,4-dihydro-1H-benzo[h]quinolin-4-yl]benzoate is sourced from PubChem (CID 803008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).