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

C30H25ClN2O4 — CID 53385728

IUPAC5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-methyl-2-phenylpropanoyl)benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)C(C)(C)c3ccccc3)c(C(=O)O)c2)nc1
InChIInChI=1S/C30H25ClN2O4/c1-30(2,20-7-5-4-6-8-20)28(35)24-15-9-19(17-25(24)29(36)37)27(34)26-16-14-23(18-32-26)33(3)22-12-10-21(31)11-13-22/h4-18H,1-3H3,(H,36,37)
InChIKeyCZZBHEACPMFSDJ-UHFFFAOYSA-N
MW512.99 g/mol
LogP6.59
Rot. Bonds8

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

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-methyl-2-phenylpropanoyl)benzoic acid (PubChem CID 53385728) has the molecular formula C30H25ClN2O4 and a molecular weight of 512.99 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-methyl-2-phenylpropanoyl)benzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-methyl-2-phenylpropanoyl)benzoic acid
PubChem CID53385728
Molecular FormulaC30H25ClN2O4
Molecular Weight512.99 g/mol
Exact Mass512.15
IUPAC Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-methyl-2-phenylpropanoyl)benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)C(C)(C)c3ccccc3)c(C(=O)O)c2)nc1
InChIInChI=1S/C30H25ClN2O4/c1-30(2,20-7-5-4-6-8-20)28(35)24-15-9-19(17-25(24)29(36)37)27(34)26-16-14-23(18-32-26)33(3)22-12-10-21(31)11-13-22/h4-18H,1-3H3,(H,36,37)
InChIKeyCZZBHEACPMFSDJ-UHFFFAOYSA-N
XLogP6.59
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.99
LogP ≤ 56.59
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-methyl-2-phenylpropanoyl)benzoic acid?
The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-methyl-2-phenylpropanoyl)benzoic acid (CID 53385728) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-methyl-2-phenylpropanoyl)benzoic acid.
What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-methyl-2-phenylpropanoyl)benzoic acid?
The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-methyl-2-phenylpropanoyl)benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)C(C)(C)c3ccccc3)c(C(=O)O)c2)nc1.
What is the InChIKey of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-methyl-2-phenylpropanoyl)benzoic acid?
The InChIKey is CZZBHEACPMFSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN2O4/c1-30(2,20-7-5-4-6-8-20)28(35)24-15-9-19(17-25(24)29(36)37)27(34)26-16-14-23(18-32-26)33(3)22-12-10-21(31)11-13-22/h4-18H,1-3H3,(H,36,37).
What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-methyl-2-phenylpropanoyl)benzoic acid?
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-methyl-2-phenylpropanoyl)benzoic acid has a molecular weight of 512.99 g/mol, XLogP of 6.59, 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-methyl-2-phenylpropanoyl)benzoic acid is sourced from PubChem (CID 53385728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).