5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[2-(3-methoxyphenyl)acetyl]benzoic acid

C29H23ClN2O5 — CID 53385732

IUPAC5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[2-(3-methoxyphenyl)acetyl]benzoic acid
SMILESCOc1cccc(CC(=O)c2ccc(C(=O)c3ccc(N(C)c4ccc(Cl)cc4)cn3)cc2C(=O)O)c1
InChIInChI=1S/C29H23ClN2O5/c1-32(21-9-7-20(30)8-10-21)22-11-13-26(31-17-22)28(34)19-6-12-24(25(16-19)29(35)36)27(33)15-18-4-3-5-23(14-18)37-2/h3-14,16-17H,15H2,1-2H3,(H,35,36)
InChIKeyZDZSGECAMRYEKF-UHFFFAOYSA-N
MW514.97 g/mol
LogP5.87
Rot. Bonds9

About 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[2-(3-methoxyphenyl)acetyl]benzoic acid

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[2-(3-methoxyphenyl)acetyl]benzoic acid (PubChem CID 53385732) has the molecular formula C29H23ClN2O5 and a molecular weight of 514.97 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[2-(3-methoxyphenyl)acetyl]benzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[2-(3-methoxyphenyl)acetyl]benzoic acid
PubChem CID53385732
Molecular FormulaC29H23ClN2O5
Molecular Weight514.97 g/mol
Exact Mass514.13
IUPAC Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[2-(3-methoxyphenyl)acetyl]benzoic acid
SMILESCOc1cccc(CC(=O)c2ccc(C(=O)c3ccc(N(C)c4ccc(Cl)cc4)cn3)cc2C(=O)O)c1
InChIInChI=1S/C29H23ClN2O5/c1-32(21-9-7-20(30)8-10-21)22-11-13-26(31-17-22)28(34)19-6-12-24(25(16-19)29(35)36)27(33)15-18-4-3-5-23(14-18)37-2/h3-14,16-17H,15H2,1-2H3,(H,35,36)
InChIKeyZDZSGECAMRYEKF-UHFFFAOYSA-N
XLogP5.87
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.97
LogP ≤ 55.87
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-(3-methoxyphenyl)acetyl]benzoic acid?
The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[2-(3-methoxyphenyl)acetyl]benzoic acid (CID 53385732) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[2-(3-methoxyphenyl)acetyl]benzoic acid.
What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[2-(3-methoxyphenyl)acetyl]benzoic acid?
The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[2-(3-methoxyphenyl)acetyl]benzoic acid is COc1cccc(CC(=O)c2ccc(C(=O)c3ccc(N(C)c4ccc(Cl)cc4)cn3)cc2C(=O)O)c1.
What is the InChIKey of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[2-(3-methoxyphenyl)acetyl]benzoic acid?
The InChIKey is ZDZSGECAMRYEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O5/c1-32(21-9-7-20(30)8-10-21)22-11-13-26(31-17-22)28(34)19-6-12-24(25(16-19)29(35)36)27(33)15-18-4-3-5-23(14-18)37-2/h3-14,16-17H,15H2,1-2H3,(H,35,36).
What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[2-(3-methoxyphenyl)acetyl]benzoic acid?
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[2-(3-methoxyphenyl)acetyl]benzoic acid has a molecular weight of 514.97 g/mol, XLogP of 5.87, 9 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-(3-methoxyphenyl)acetyl]benzoic acid is sourced from PubChem (CID 53385732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).