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

C29H23ClN2O6 — CID 58034928

IUPAC5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2,4-dimethoxybenzoyl)benzoic acid
SMILESCOc1ccc(C(=O)c2ccc(C(=O)c3ccc(N(C)c4ccc(Cl)cc4)cn3)cc2C(=O)O)c(OC)c1
InChIInChI=1S/C29H23ClN2O6/c1-32(19-7-5-18(30)6-8-19)20-9-13-25(31-16-20)27(33)17-4-11-22(24(14-17)29(35)36)28(34)23-12-10-21(37-2)15-26(23)38-3/h4-16H,1-3H3,(H,35,36)
InChIKeyUQZGVUWEXXPOQI-UHFFFAOYSA-N
MW530.96 g/mol
LogP5.68
Rot. Bonds9

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

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2,4-dimethoxybenzoyl)benzoic acid (PubChem CID 58034928) has the molecular formula C29H23ClN2O6 and a molecular weight of 530.96 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2,4-dimethoxybenzoyl)benzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2,4-dimethoxybenzoyl)benzoic acid
PubChem CID58034928
Molecular FormulaC29H23ClN2O6
Molecular Weight530.96 g/mol
Exact Mass530.12
IUPAC Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2,4-dimethoxybenzoyl)benzoic acid
SMILESCOc1ccc(C(=O)c2ccc(C(=O)c3ccc(N(C)c4ccc(Cl)cc4)cn3)cc2C(=O)O)c(OC)c1
InChIInChI=1S/C29H23ClN2O6/c1-32(19-7-5-18(30)6-8-19)20-9-13-25(31-16-20)27(33)17-4-11-22(24(14-17)29(35)36)28(34)23-12-10-21(37-2)15-26(23)38-3/h4-16H,1-3H3,(H,35,36)
InChIKeyUQZGVUWEXXPOQI-UHFFFAOYSA-N
XLogP5.68
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.96
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2,4-dimethoxybenzoyl)benzoic acid?
The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2,4-dimethoxybenzoyl)benzoic acid (CID 58034928) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2,4-dimethoxybenzoyl)benzoic acid.
What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2,4-dimethoxybenzoyl)benzoic acid?
The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2,4-dimethoxybenzoyl)benzoic acid is COc1ccc(C(=O)c2ccc(C(=O)c3ccc(N(C)c4ccc(Cl)cc4)cn3)cc2C(=O)O)c(OC)c1.
What is the InChIKey of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2,4-dimethoxybenzoyl)benzoic acid?
The InChIKey is UQZGVUWEXXPOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O6/c1-32(19-7-5-18(30)6-8-19)20-9-13-25(31-16-20)27(33)17-4-11-22(24(14-17)29(35)36)28(34)23-12-10-21(37-2)15-26(23)38-3/h4-16H,1-3H3,(H,35,36).
What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2,4-dimethoxybenzoyl)benzoic acid?
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2,4-dimethoxybenzoyl)benzoic acid has a molecular weight of 530.96 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2,4-dimethoxybenzoyl)benzoic acid is sourced from PubChem (CID 58034928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).