5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)benzoic acid

C32H27ClN2O4 — CID 53385676

IUPAC5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)C3(c4ccccc4)CCCC3)c(C(=O)O)c2)nc1
InChIInChI=1S/C32H27ClN2O4/c1-35(24-12-10-23(33)11-13-24)25-14-16-28(34-20-25)29(36)21-9-15-26(27(19-21)31(38)39)30(37)32(17-5-6-18-32)22-7-3-2-4-8-22/h2-4,7-16,19-20H,5-6,17-18H2,1H3,(H,38,39)
InChIKeyFRCXIRAAFWFLMT-UHFFFAOYSA-N
MW539.03 g/mol
LogP7.13
Rot. Bonds8

About 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)benzoic acid

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)benzoic acid (PubChem CID 53385676) has the molecular formula C32H27ClN2O4 and a molecular weight of 539.03 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)benzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)benzoic acid
PubChem CID53385676
Molecular FormulaC32H27ClN2O4
Molecular Weight539.03 g/mol
Exact Mass538.17
IUPAC Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)C3(c4ccccc4)CCCC3)c(C(=O)O)c2)nc1
InChIInChI=1S/C32H27ClN2O4/c1-35(24-12-10-23(33)11-13-24)25-14-16-28(34-20-25)29(36)21-9-15-26(27(19-21)31(38)39)30(37)32(17-5-6-18-32)22-7-3-2-4-8-22/h2-4,7-16,19-20H,5-6,17-18H2,1H3,(H,38,39)
InChIKeyFRCXIRAAFWFLMT-UHFFFAOYSA-N
XLogP7.13
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.03
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)benzoic acid?
The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)benzoic acid (CID 53385676) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)benzoic acid.
What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)benzoic acid?
The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)C3(c4ccccc4)CCCC3)c(C(=O)O)c2)nc1.
What is the InChIKey of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)benzoic acid?
The InChIKey is FRCXIRAAFWFLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN2O4/c1-35(24-12-10-23(33)11-13-24)25-14-16-28(34-20-25)29(36)21-9-15-26(27(19-21)31(38)39)30(37)32(17-5-6-18-32)22-7-3-2-4-8-22/h2-4,7-16,19-20H,5-6,17-18H2,1H3,(H,38,39).
What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)benzoic acid?
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)benzoic acid has a molecular weight of 539.03 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)benzoic acid is sourced from PubChem (CID 53385676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).