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

C28H22ClN3O5 — CID 58034959

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

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid (PubChem CID 58034959) has the molecular formula C28H22ClN3O5 and a molecular weight of 515.95 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid.

Molecular Properties

• Compound Name: 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid
• PubChem CID: 58034959
• Molecular Formula: C28H22ClN3O5
• Molecular Weight: 515.95 g/mol
• Exact Mass: 515.12
• IUPAC Name: 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid
• SMILES: COc1ccccc1C(=O)Nc1ccc(C(=O)c2ccc(N(C)c3ccc(Cl)cc3)cn2)cc1C(=O)O
• InChI: InChI=1S/C28H22ClN3O5/c1-32(19-10-8-18(29)9-11-19)20-12-14-24(30-16-20)26(33)17-7-13-23(22(15-17)28(35)36)31-27(34)21-5-3-4-6-25(21)37-2/h3-16H,1-2H3,(H,31,34)(H,35,36)
• InChIKey: LTLCYYDJZIBGJD-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.95
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid?

The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid (CID 58034959) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid.

What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid?

The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid is COc1ccccc1C(=O)Nc1ccc(C(=O)c2ccc(N(C)c3ccc(Cl)cc3)cn2)cc1C(=O)O.

What is the InChIKey of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid?

The InChIKey is LTLCYYDJZIBGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O5/c1-32(19-10-8-18(29)9-11-19)20-12-14-24(30-16-20)26(33)17-7-13-23(22(15-17)28(35)36)31-27(34)21-5-3-4-6-25(21)37-2/h3-16H,1-2H3,(H,31,34)(H,35,36).

What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid?

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid has a molecular weight of 515.95 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 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-[(2-methoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 58034959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).