5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-methoxybenzoyl)benzoic acid

C28H21ClN2O5 — CID 58034964

IUPAC5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-methoxybenzoyl)benzoic acid
SMILESCOc1ccc(C(=O)c2ccc(C(=O)c3ccc(N(C)c4ccc(Cl)cc4)cn3)cc2C(=O)O)cc1
InChIInChI=1S/C28H21ClN2O5/c1-31(20-8-6-19(29)7-9-20)21-10-14-25(30-16-21)27(33)18-5-13-23(24(15-18)28(34)35)26(32)17-3-11-22(36-2)12-4-17/h3-16H,1-2H3,(H,34,35)
InChIKeyYZNXSZQJNDSRIJ-UHFFFAOYSA-N
MW500.94 g/mol
LogP5.67
Rot. Bonds8

About 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-methoxybenzoyl)benzoic acid

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-methoxybenzoyl)benzoic acid (PubChem CID 58034964) has the molecular formula C28H21ClN2O5 and a molecular weight of 500.94 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-methoxybenzoyl)benzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-methoxybenzoyl)benzoic acid
PubChem CID58034964
Molecular FormulaC28H21ClN2O5
Molecular Weight500.94 g/mol
Exact Mass500.11
IUPAC Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-methoxybenzoyl)benzoic acid
SMILESCOc1ccc(C(=O)c2ccc(C(=O)c3ccc(N(C)c4ccc(Cl)cc4)cn3)cc2C(=O)O)cc1
InChIInChI=1S/C28H21ClN2O5/c1-31(20-8-6-19(29)7-9-20)21-10-14-25(30-16-21)27(33)18-5-13-23(24(15-18)28(34)35)26(32)17-3-11-22(36-2)12-4-17/h3-16H,1-2H3,(H,34,35)
InChIKeyYZNXSZQJNDSRIJ-UHFFFAOYSA-N
XLogP5.67
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.94
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylpyrrol-1-yl)benzoic acid
CID 58034953
3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(4-hydroxy-N-methylanilino)benzoic acid
CID 91086381
5-[5-(3,4-difluoro-N-methylanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid
CID 58034909
2-(1,3-benzodioxole-4-carbonylamino)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid
CID 58034944
methyl 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-phenoxybenzoate
CID 66628309
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 66629808
methyl 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(5-phenyltriazol-1-yl)benzoate
CID 66629833
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[6-phenyl-4-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid
CID 90702176
2-[5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)phenyl]-2-hydroxy-1-phenylethanone
CID 71246124
7-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-3-phenylisochromen-1-one
CID 66629763
5-[5-(4-chloro-N-methylanilino)pyrimidine-2-carbonyl]-2-(4-fluorophenoxy)benzoic acid
CID 58034874
4-(4-chlorobenzoyl)benzene-1,3-dicarboxylic acid
CID 587323

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-methoxybenzoyl)benzoic acid?
The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-methoxybenzoyl)benzoic acid (CID 58034964) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-methoxybenzoyl)benzoic acid.
What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-methoxybenzoyl)benzoic acid?
The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-methoxybenzoyl)benzoic acid is COc1ccc(C(=O)c2ccc(C(=O)c3ccc(N(C)c4ccc(Cl)cc4)cn3)cc2C(=O)O)cc1.
What is the InChIKey of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-methoxybenzoyl)benzoic acid?
The InChIKey is YZNXSZQJNDSRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O5/c1-31(20-8-6-19(29)7-9-20)21-10-14-25(30-16-21)27(33)18-5-13-23(24(15-18)28(34)35)26(32)17-3-11-22(36-2)12-4-17/h3-16H,1-2H3,(H,34,35).
What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-methoxybenzoyl)benzoic acid?
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-methoxybenzoyl)benzoic acid has a molecular weight of 500.94 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-methoxybenzoyl)benzoic acid is sourced from PubChem (CID 58034964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).