4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid

C27H24Cl2N4O6 — CID 135206033

IUPAC4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid
SMILESCOCCC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnc(Cl)c2)cc1=O
InChIInChI=1S/C27H24Cl2N4O6/c1-38-10-9-22(26(35)31-18-6-3-16(4-7-18)27(36)37)33-13-23(39-2)20(12-25(33)34)19-11-17(28)5-8-21(19)32-14-24(29)30-15-32/h3-8,11-15,22H,9-10H2,1-2H3,(H,31,35)(H,36,37)
InChIKeyATCFLROFGUZFNA-UHFFFAOYSA-N
MW571.42 g/mol
LogP4.93
Rot. Bonds10

About 4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid

4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid (PubChem CID 135206033) has the molecular formula C27H24Cl2N4O6 and a molecular weight of 571.42 g/mol. Its IUPAC name is 4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid
PubChem CID135206033
Molecular FormulaC27H24Cl2N4O6
Molecular Weight571.42 g/mol
Exact Mass570.11
IUPAC Name4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid
SMILESCOCCC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnc(Cl)c2)cc1=O
InChIInChI=1S/C27H24Cl2N4O6/c1-38-10-9-22(26(35)31-18-6-3-16(4-7-18)27(36)37)33-13-23(39-2)20(12-25(33)34)19-11-17(28)5-8-21(19)32-14-24(29)30-15-32/h3-8,11-15,22H,9-10H2,1-2H3,(H,31,35)(H,36,37)
InChIKeyATCFLROFGUZFNA-UHFFFAOYSA-N
XLogP4.93
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.42
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]benzoic acid
CID 160679709
4-[[(2S)-2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid
CID 135205723
2-[4-[5-chloro-2-(1,2,4-triazol-4-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid
CID 135205840
4-[[(2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-propan-2-yloxybutanoyl]amino]benzoic acid
CID 122550214
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-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)butanoyl]amino]benzoic acid
CID 138725074
4-[[2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoic acid
CID 155323174
2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid;hydrochloride
CID 135205382
methyl 4-[[2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate
CID 126651385
butyl 2-[4-[5-chloro-2-(1,2,4-triazol-4-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate
CID 150160816
2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(3-fluoro-4-methylphenyl)-4-methoxybutanamide
CID 166879666
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-methoxyphenyl)propanoyl]amino]benzoic acid
CID 134323491

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid (CID 135206033) is 4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid is COCCC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnc(Cl)c2)cc1=O.
What is the InChIKey of 4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid?
The InChIKey is ATCFLROFGUZFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O6/c1-38-10-9-22(26(35)31-18-6-3-16(4-7-18)27(36)37)33-13-23(39-2)20(12-25(33)34)19-11-17(28)5-8-21(19)32-14-24(29)30-15-32/h3-8,11-15,22H,9-10H2,1-2H3,(H,31,35)(H,36,37).
What are the key properties of 4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid?
4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid has a molecular weight of 571.42 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid is sourced from PubChem (CID 135206033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).