4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoic acid;methyl 4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoate

C41H32Cl2N4O6 — CID 86595280

IUPAC4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoic acid;methyl 4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(NC(=O)c3ccnc(Cl)c3)ccc2C)cc1.Cc1ccc(NC(=O)c2ccnc(Cl)c2)cc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H17ClN2O3.C20H15ClN2O3/c1-13-3-8-17(24-20(25)16-9-10-23-19(22)11-16)12-18(13)14-4-6-15(7-5-14)21(26)27-2;1-12-2-7-16(23-19(24)15-8-9-22-18(21)10-15)11-17(12)13-3-5-14(6-4-13)20(25)26/h3-12H,1-2H3,(H,24,25);2-11H,1H3,(H,23,24)(H,25,26)
InChIKeyLXNQCHOPRWVOAG-UHFFFAOYSA-N
MW747.63 g/mol
LogP9.41
Rot. Bonds8

About 4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoic acid;methyl 4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoate

4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoic acid;methyl 4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoate (PubChem CID 86595280) has the molecular formula C41H32Cl2N4O6 and a molecular weight of 747.63 g/mol. Its IUPAC name is 4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoic acid;methyl 4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoate.

Molecular Properties

Compound Name4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoic acid;methyl 4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoate
PubChem CID86595280
Molecular FormulaC41H32Cl2N4O6
Molecular Weight747.63 g/mol
Exact Mass746.17
IUPAC Name4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoic acid;methyl 4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(NC(=O)c3ccnc(Cl)c3)ccc2C)cc1.Cc1ccc(NC(=O)c2ccnc(Cl)c2)cc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H17ClN2O3.C20H15ClN2O3/c1-13-3-8-17(24-20(25)16-9-10-23-19(22)11-16)12-18(13)14-4-6-15(7-5-14)21(26)27-2;1-12-2-7-16(23-19(24)15-8-9-22-18(21)10-15)11-17(12)13-3-5-14(6-4-13)20(25)26/h3-12H,1-2H3,(H,24,25);2-11H,1H3,(H,23,24)(H,25,26)
InChIKeyLXNQCHOPRWVOAG-UHFFFAOYSA-N
XLogP9.41
TPSA147.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.63
LogP ≤ 59.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoic acid;methyl 4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoate?
The IUPAC name of 4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoic acid;methyl 4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoate (CID 86595280) is 4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoic acid;methyl 4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoate.
What is the SMILES notation for 4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoic acid;methyl 4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoate?
The canonical SMILES for 4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoic acid;methyl 4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoate is COC(=O)c1ccc(-c2cc(NC(=O)c3ccnc(Cl)c3)ccc2C)cc1.Cc1ccc(NC(=O)c2ccnc(Cl)c2)cc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoic acid;methyl 4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoate?
The InChIKey is LXNQCHOPRWVOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3.C20H15ClN2O3/c1-13-3-8-17(24-20(25)16-9-10-23-19(22)11-16)12-18(13)14-4-6-15(7-5-14)21(26)27-2;1-12-2-7-16(23-19(24)15-8-9-22-18(21)10-15)11-17(12)13-3-5-14(6-4-13)20(25)26/h3-12H,1-2H3,(H,24,25);2-11H,1H3,(H,23,24)(H,25,26).
What are the key properties of 4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoic acid;methyl 4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoate?
4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoic acid;methyl 4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoate has a molecular weight of 747.63 g/mol, XLogP of 9.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoic acid;methyl 4-[5-[(2-chloropyridine-4-carbonyl)amino]-2-methylphenyl]benzoate is sourced from PubChem (CID 86595280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).