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

C29H29ClN2O4 — CID 53385729

IUPAC5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3-cyclohexylpropanoyl)benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)CCC3CCCCC3)c(C(=O)O)c2)nc1
InChIInChI=1S/C29H29ClN2O4/c1-32(22-11-9-21(30)10-12-22)23-13-15-26(31-18-23)28(34)20-8-14-24(25(17-20)29(35)36)27(33)16-7-19-5-3-2-4-6-19/h8-15,17-19H,2-7,16H2,1H3,(H,35,36)
InChIKeyGZWXZXJCLTUVQY-UHFFFAOYSA-N
MW505.01 g/mol
LogP6.98
Rot. Bonds9

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

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3-cyclohexylpropanoyl)benzoic acid (PubChem CID 53385729) has the molecular formula C29H29ClN2O4 and a molecular weight of 505.01 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3-cyclohexylpropanoyl)benzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3-cyclohexylpropanoyl)benzoic acid
PubChem CID53385729
Molecular FormulaC29H29ClN2O4
Molecular Weight505.01 g/mol
Exact Mass504.18
IUPAC Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3-cyclohexylpropanoyl)benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)CCC3CCCCC3)c(C(=O)O)c2)nc1
InChIInChI=1S/C29H29ClN2O4/c1-32(22-11-9-21(30)10-12-22)23-13-15-26(31-18-23)28(34)20-8-14-24(25(17-20)29(35)36)27(33)16-7-19-5-3-2-4-6-19/h8-15,17-19H,2-7,16H2,1H3,(H,35,36)
InChIKeyGZWXZXJCLTUVQY-UHFFFAOYSA-N
XLogP6.98
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.01
LogP ≤ 56.98
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-(3-cyclohexylpropanoyl)benzoic acid?
The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3-cyclohexylpropanoyl)benzoic acid (CID 53385729) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3-cyclohexylpropanoyl)benzoic acid.
What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3-cyclohexylpropanoyl)benzoic acid?
The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3-cyclohexylpropanoyl)benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)CCC3CCCCC3)c(C(=O)O)c2)nc1.
What is the InChIKey of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3-cyclohexylpropanoyl)benzoic acid?
The InChIKey is GZWXZXJCLTUVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O4/c1-32(22-11-9-21(30)10-12-22)23-13-15-26(31-18-23)28(34)20-8-14-24(25(17-20)29(35)36)27(33)16-7-19-5-3-2-4-6-19/h8-15,17-19H,2-7,16H2,1H3,(H,35,36).
What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3-cyclohexylpropanoyl)benzoic acid?
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3-cyclohexylpropanoyl)benzoic acid has a molecular weight of 505.01 g/mol, XLogP of 6.98, 9 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-(3-cyclohexylpropanoyl)benzoic acid is sourced from PubChem (CID 53385729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).