benzyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C25H24ClNO5 — CID 6961494

IUPACbenzyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOc1cc([C@H]2C3=C(CCCC3=O)N=C(C)C2C(=O)OCc2ccccc2)cc(Cl)c1O
InChIInChI=1S/C25H24ClNO5/c1-14-21(25(30)32-13-15-7-4-3-5-8-15)22(23-18(27-14)9-6-10-19(23)28)16-11-17(26)24(29)20(12-16)31-2/h3-5,7-8,11-12,21-22,29H,6,9-10,13H2,1-2H3/t21?,22-/m1/s1
InChIKeyANQNTCDNSVILHV-FOIFJWKZSA-N
MW453.92 g/mol
LogP4.98
Rot. Bonds5

About benzyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

benzyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6961494) has the molecular formula C25H24ClNO5 and a molecular weight of 453.92 g/mol. Its IUPAC name is benzyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID6961494
Molecular FormulaC25H24ClNO5
Molecular Weight453.92 g/mol
Exact Mass453.13
IUPAC Namebenzyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOc1cc([C@H]2C3=C(CCCC3=O)N=C(C)C2C(=O)OCc2ccccc2)cc(Cl)c1O
InChIInChI=1S/C25H24ClNO5/c1-14-21(25(30)32-13-15-7-4-3-5-8-15)22(23-18(27-14)9-6-10-19(23)28)16-11-17(26)24(29)20(12-16)31-2/h3-5,7-8,11-12,21-22,29H,6,9-10,13H2,1-2H3/t21?,22-/m1/s1
InChIKeyANQNTCDNSVILHV-FOIFJWKZSA-N
XLogP4.98
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.92
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4-methoxyphenyl)methyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089948
benzyl (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6961404
benzyl (4S)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6967961
(4-methoxyphenyl)methyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089986
benzyl (4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6981498
benzyl (4R)-4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088047
benzyl (4R)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961346
propyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087101
2-phenoxyethyl (4R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089667
benzyl (4S,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969188
ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960661
propyl (4S)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089417

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of benzyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6961494) is benzyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for benzyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for benzyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COc1cc([C@H]2C3=C(CCCC3=O)N=C(C)C2C(=O)OCc2ccccc2)cc(Cl)c1O.
What is the InChIKey of benzyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is ANQNTCDNSVILHV-FOIFJWKZSA-N. The full InChI is InChI=1S/C25H24ClNO5/c1-14-21(25(30)32-13-15-7-4-3-5-8-15)22(23-18(27-14)9-6-10-19(23)28)16-11-17(26)24(29)20(12-16)31-2/h3-5,7-8,11-12,21-22,29H,6,9-10,13H2,1-2H3/t21?,22-/m1/s1.
What are the key properties of benzyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
benzyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 453.92 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6961494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).