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

C33H29ClN2O4 — CID 53385635

IUPAC5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclohexanecarbonyl)benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)C3(c4ccccc4)CCCCC3)c(C(=O)O)c2)nc1
InChIInChI=1S/C33H29ClN2O4/c1-36(25-13-11-24(34)12-14-25)26-15-17-29(35-21-26)30(37)22-10-16-27(28(20-22)32(39)40)31(38)33(18-6-3-7-19-33)23-8-4-2-5-9-23/h2,4-5,8-17,20-21H,3,6-7,18-19H2,1H3,(H,39,40)
InChIKeyMZVPNIVBYJGGCA-UHFFFAOYSA-N
MW553.06 g/mol
LogP7.52
Rot. Bonds8

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

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclohexanecarbonyl)benzoic acid (PubChem CID 53385635) has the molecular formula C33H29ClN2O4 and a molecular weight of 553.06 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclohexanecarbonyl)benzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclohexanecarbonyl)benzoic acid
PubChem CID53385635
Molecular FormulaC33H29ClN2O4
Molecular Weight553.06 g/mol
Exact Mass552.18
IUPAC Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclohexanecarbonyl)benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)C3(c4ccccc4)CCCCC3)c(C(=O)O)c2)nc1
InChIInChI=1S/C33H29ClN2O4/c1-36(25-13-11-24(34)12-14-25)26-15-17-29(35-21-26)30(37)22-10-16-27(28(20-22)32(39)40)31(38)33(18-6-3-7-19-33)23-8-4-2-5-9-23/h2,4-5,8-17,20-21H,3,6-7,18-19H2,1H3,(H,39,40)
InChIKeyMZVPNIVBYJGGCA-UHFFFAOYSA-N
XLogP7.52
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.06
LogP ≤ 57.52
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-phenylcyclohexanecarbonyl)benzoic acid?
The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclohexanecarbonyl)benzoic acid (CID 53385635) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclohexanecarbonyl)benzoic acid.
What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclohexanecarbonyl)benzoic acid?
The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclohexanecarbonyl)benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)C3(c4ccccc4)CCCCC3)c(C(=O)O)c2)nc1.
What is the InChIKey of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclohexanecarbonyl)benzoic acid?
The InChIKey is MZVPNIVBYJGGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN2O4/c1-36(25-13-11-24(34)12-14-25)26-15-17-29(35-21-26)30(37)22-10-16-27(28(20-22)32(39)40)31(38)33(18-6-3-7-19-33)23-8-4-2-5-9-23/h2,4-5,8-17,20-21H,3,6-7,18-19H2,1H3,(H,39,40).
What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclohexanecarbonyl)benzoic acid?
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclohexanecarbonyl)benzoic acid has a molecular weight of 553.06 g/mol, XLogP of 7.52, 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-phenylcyclohexanecarbonyl)benzoic acid is sourced from PubChem (CID 53385635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).