4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid

C23H22ClNO5 — CID 42759741

IUPAC4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)O)cc2)C(=O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClNO5/c1-3-30-23(29)21-14(2)25(13-15-4-6-17(7-5-15)22(27)28)20(26)12-19(21)16-8-10-18(24)11-9-16/h4-11,19H,3,12-13H2,1-2H3,(H,27,28)
InChIKeyIMUVDXSDVXMIRB-UHFFFAOYSA-N
MW427.88 g/mol
LogP4.39
Rot. Bonds6

About 4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid

4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid (PubChem CID 42759741) has the molecular formula C23H22ClNO5 and a molecular weight of 427.88 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid
PubChem CID42759741
Molecular FormulaC23H22ClNO5
Molecular Weight427.88 g/mol
Exact Mass427.12
IUPAC Name4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)O)cc2)C(=O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClNO5/c1-3-30-23(29)21-14(2)25(13-15-4-6-17(7-5-15)22(27)28)20(26)12-19(21)16-8-10-18(24)11-9-16/h4-11,19H,3,12-13H2,1-2H3,(H,27,28)
InChIKeyIMUVDXSDVXMIRB-UHFFFAOYSA-N
XLogP4.39
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.88
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

ethyl 4-(4-chlorophenyl)-6-methyl-1-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761103
ethyl 1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 4538971
ethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydropyridine-5-carboxylate
CID 7249189
ethyl (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 92517496
ethyl 1-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 4618074
ethyl 1-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 5013341
ethyl (4R)-1-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 92517492
ethyl 6-methyl-2-oxo-1-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42662669
ethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(propylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 3945642
ethyl 1-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 5253239
ethyl (4R)-6-methyl-2-oxo-1-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 98426825
ethyl (4S)-4-(4-chlorophenyl)-1-[2-(cyclopropylamino)-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 7283283

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid (CID 42759741) is 4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid is CCOC(=O)C1=C(C)N(Cc2ccc(C(=O)O)cc2)C(=O)CC1c1ccc(Cl)cc1.
What is the InChIKey of 4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid?
The InChIKey is IMUVDXSDVXMIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO5/c1-3-30-23(29)21-14(2)25(13-15-4-6-17(7-5-15)22(27)28)20(26)12-19(21)16-8-10-18(24)11-9-16/h4-11,19H,3,12-13H2,1-2H3,(H,27,28).
What are the key properties of 4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid?
4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid has a molecular weight of 427.88 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 42759741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).