4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methylhexanoyl]amino]benzoic acid

C28H29ClN2O6 — CID 138656593

IUPAC4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methylhexanoyl]amino]benzoic acid
SMILESCCC(C)CC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2C(C)=O)cc1=O
InChIInChI=1S/C28H29ClN2O6/c1-5-16(2)12-24(27(34)30-20-9-6-18(7-10-20)28(35)36)31-15-25(37-4)23(14-26(31)33)22-13-19(29)8-11-21(22)17(3)32/h6-11,13-16,24H,5,12H2,1-4H3,(H,30,34)(H,35,36)
InChIKeyYANSBPCDNLPPLL-UHFFFAOYSA-N
MW525.00 g/mol
LogP5.69
Rot. Bonds10

About 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methylhexanoyl]amino]benzoic acid

4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methylhexanoyl]amino]benzoic acid (PubChem CID 138656593) has the molecular formula C28H29ClN2O6 and a molecular weight of 525.00 g/mol. Its IUPAC name is 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methylhexanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methylhexanoyl]amino]benzoic acid
PubChem CID138656593
Molecular FormulaC28H29ClN2O6
Molecular Weight525.00 g/mol
Exact Mass524.17
IUPAC Name4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methylhexanoyl]amino]benzoic acid
SMILESCCC(C)CC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2C(C)=O)cc1=O
InChIInChI=1S/C28H29ClN2O6/c1-5-16(2)12-24(27(34)30-20-9-6-18(7-10-20)28(35)36)31-15-25(37-4)23(14-26(31)33)22-13-19(29)8-11-21(22)17(3)32/h6-11,13-16,24H,5,12H2,1-4H3,(H,30,34)(H,35,36)
InChIKeyYANSBPCDNLPPLL-UHFFFAOYSA-N
XLogP5.69
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.00
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methylhexanoyl]amino]benzoic acid with MolForge

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Related Compounds

4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-methoxyphenyl)propanoyl]amino]benzoic acid
CID 134323491
2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(4-methylphenyl)butanamide
CID 138656592
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-cyanophenyl)propanoyl]amino]benzoic acid;ethane
CID 142296022
4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)butanoyl]amino]benzoic acid
CID 138725074
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(oxolan-2-yl)propanoyl]amino]benzoic acid
CID 134323704
4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid
CID 134323512
4-[[(2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-propan-2-yloxybutanoyl]amino]benzoic acid
CID 122550214
2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(4-chlorophenyl)-N-(4-methylphenyl)propanamide
CID 138656563
4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutylpropanoyl]amino]benzoic acid
CID 86297950
4-[[2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoic acid
CID 155323174
4-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid;4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid
CID 157261062
tert-butyl 4-[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate
CID 118877957

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methylhexanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methylhexanoyl]amino]benzoic acid (CID 138656593) is 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methylhexanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methylhexanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methylhexanoyl]amino]benzoic acid is CCC(C)CC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2C(C)=O)cc1=O.
What is the InChIKey of 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methylhexanoyl]amino]benzoic acid?
The InChIKey is YANSBPCDNLPPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O6/c1-5-16(2)12-24(27(34)30-20-9-6-18(7-10-20)28(35)36)31-15-25(37-4)23(14-26(31)33)22-13-19(29)8-11-21(22)17(3)32/h6-11,13-16,24H,5,12H2,1-4H3,(H,30,34)(H,35,36).
What are the key properties of 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methylhexanoyl]amino]benzoic acid?
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methylhexanoyl]amino]benzoic acid has a molecular weight of 525.00 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methylhexanoyl]amino]benzoic acid is sourced from PubChem (CID 138656593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).