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

C30H23ClN2O4 — CID 53385730

IUPAC5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylcyclopropanecarbonyl)benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)C3CC3c3ccccc3)c(C(=O)O)c2)nc1
InChIInChI=1S/C30H23ClN2O4/c1-33(21-10-8-20(31)9-11-21)22-12-14-27(32-17-22)28(34)19-7-13-23(26(15-19)30(36)37)29(35)25-16-24(25)18-5-3-2-4-6-18/h2-15,17,24-25H,16H2,1H3,(H,36,37)
InChIKeyMJSJPRGPTCHMJL-UHFFFAOYSA-N
MW510.98 g/mol
LogP6.42
Rot. Bonds8

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

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylcyclopropanecarbonyl)benzoic acid (PubChem CID 53385730) has the molecular formula C30H23ClN2O4 and a molecular weight of 510.98 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylcyclopropanecarbonyl)benzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylcyclopropanecarbonyl)benzoic acid
PubChem CID53385730
Molecular FormulaC30H23ClN2O4
Molecular Weight510.98 g/mol
Exact Mass510.13
IUPAC Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylcyclopropanecarbonyl)benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)C3CC3c3ccccc3)c(C(=O)O)c2)nc1
InChIInChI=1S/C30H23ClN2O4/c1-33(21-10-8-20(31)9-11-21)22-12-14-27(32-17-22)28(34)19-7-13-23(26(15-19)30(36)37)29(35)25-16-24(25)18-5-3-2-4-6-18/h2-15,17,24-25H,16H2,1H3,(H,36,37)
InChIKeyMJSJPRGPTCHMJL-UHFFFAOYSA-N
XLogP6.42
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.98
LogP ≤ 56.42
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-(2-phenylcyclopropanecarbonyl)benzoic acid?
The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylcyclopropanecarbonyl)benzoic acid (CID 53385730) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylcyclopropanecarbonyl)benzoic acid.
What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylcyclopropanecarbonyl)benzoic acid?
The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylcyclopropanecarbonyl)benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)C3CC3c3ccccc3)c(C(=O)O)c2)nc1.
What is the InChIKey of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylcyclopropanecarbonyl)benzoic acid?
The InChIKey is MJSJPRGPTCHMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN2O4/c1-33(21-10-8-20(31)9-11-21)22-12-14-27(32-17-22)28(34)19-7-13-23(26(15-19)30(36)37)29(35)25-16-24(25)18-5-3-2-4-6-18/h2-15,17,24-25H,16H2,1H3,(H,36,37).
What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylcyclopropanecarbonyl)benzoic acid?
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylcyclopropanecarbonyl)benzoic acid has a molecular weight of 510.98 g/mol, XLogP of 6.42, 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-(2-phenylcyclopropanecarbonyl)benzoic acid is sourced from PubChem (CID 53385730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).