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

C28H21ClN2O5 — CID 58034853

IUPAC5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-methoxybenzoyl)benzoic acid
SMILESCOc1ccccc1C(=O)c1ccc(C(=O)c2ccc(N(C)c3ccc(Cl)cc3)cn2)cc1C(=O)O
InChIInChI=1S/C28H21ClN2O5/c1-31(19-10-8-18(29)9-11-19)20-12-14-24(30-16-20)26(32)17-7-13-21(23(15-17)28(34)35)27(33)22-5-3-4-6-25(22)36-2/h3-16H,1-2H3,(H,34,35)
InChIKeyXOXQVJLXOZOINO-UHFFFAOYSA-N
MW500.94 g/mol
LogP5.67
Rot. Bonds8

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

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-methoxybenzoyl)benzoic acid (PubChem CID 58034853) 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-(2-methoxybenzoyl)benzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-methoxybenzoyl)benzoic acid
PubChem CID58034853
Molecular FormulaC28H21ClN2O5
Molecular Weight500.94 g/mol
Exact Mass500.11
IUPAC Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-methoxybenzoyl)benzoic acid
SMILESCOc1ccccc1C(=O)c1ccc(C(=O)c2ccc(N(C)c3ccc(Cl)cc3)cn2)cc1C(=O)O
InChIInChI=1S/C28H21ClN2O5/c1-31(19-10-8-18(29)9-11-19)20-12-14-24(30-16-20)26(32)17-7-13-21(23(15-17)28(34)35)27(33)22-5-3-4-6-25(22)36-2/h3-16H,1-2H3,(H,34,35)
InChIKeyXOXQVJLXOZOINO-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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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-methoxybenzoyl)benzoic acid?
The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-methoxybenzoyl)benzoic acid (CID 58034853) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-methoxybenzoyl)benzoic acid.
What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-methoxybenzoyl)benzoic acid?
The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-methoxybenzoyl)benzoic acid is COc1ccccc1C(=O)c1ccc(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)benzoic acid?
The InChIKey is XOXQVJLXOZOINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O5/c1-31(19-10-8-18(29)9-11-19)20-12-14-24(30-16-20)26(32)17-7-13-21(23(15-17)28(34)35)27(33)22-5-3-4-6-25(22)36-2/h3-16H,1-2H3,(H,34,35).
What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-methoxybenzoyl)benzoic acid?
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-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-(2-methoxybenzoyl)benzoic acid is sourced from PubChem (CID 58034853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).