(4-chloro-2-methylphenyl) 3-(pyridine-3-carbonylamino)benzoate

C20H15ClN2O3 — CID 39995278

IUPAC(4-chloro-2-methylphenyl) 3-(pyridine-3-carbonylamino)benzoate
SMILESCc1cc(Cl)ccc1OC(=O)c1cccc(NC(=O)c2cccnc2)c1
InChIInChI=1S/C20H15ClN2O3/c1-13-10-16(21)7-8-18(13)26-20(25)14-4-2-6-17(11-14)23-19(24)15-5-3-9-22-12-15/h2-12H,1H3,(H,23,24)
InChIKeyWKHCVVHSTUZYSD-UHFFFAOYSA-N
MW366.80 g/mol
LogP4.51
Rot. Bonds4

About (4-chloro-2-methylphenyl) 3-(pyridine-3-carbonylamino)benzoate

(4-chloro-2-methylphenyl) 3-(pyridine-3-carbonylamino)benzoate (PubChem CID 39995278) has the molecular formula C20H15ClN2O3 and a molecular weight of 366.80 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) 3-(pyridine-3-carbonylamino)benzoate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) 3-(pyridine-3-carbonylamino)benzoate
PubChem CID39995278
Molecular FormulaC20H15ClN2O3
Molecular Weight366.80 g/mol
Exact Mass366.08
IUPAC Name(4-chloro-2-methylphenyl) 3-(pyridine-3-carbonylamino)benzoate
SMILESCc1cc(Cl)ccc1OC(=O)c1cccc(NC(=O)c2cccnc2)c1
InChIInChI=1S/C20H15ClN2O3/c1-13-10-16(21)7-8-18(13)26-20(25)14-4-2-6-17(11-14)23-19(24)15-5-3-9-22-12-15/h2-12H,1H3,(H,23,24)
InChIKeyWKHCVVHSTUZYSD-UHFFFAOYSA-N
XLogP4.51
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(5-chloro-2-fluorobenzoyl)amino]phenyl]pyridine-3-carboxamide
CID 39188175
[5-[(3-chlorobenzoyl)amino]-2-methylphenyl] 3-chlorobenzoate
CID 67213098
N-(3-chloro-4-methoxyphenyl)pyridine-3-carboxamide
CID 731708
N-[3-[(3,4-dipropoxyphenyl)carbamoyl]phenyl]pyridine-3-carboxamide
CID 55630389
N-[3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]pyridine-3-carboxamide
CID 108925180
3-chloro-N-(3-pyridin-3-yloxyphenyl)benzamide
CID 58337765
methyl 3-[[5-[(3-chlorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109244492
methyl 3-(4-chlorophenyl)-3-[[3-(pyridine-3-carbonylamino)benzoyl]amino]propanoate
CID 55633058
2-chloro-N-[3-(pyridine-3-carbonylamino)phenyl]pyridine-4-carboxamide
CID 39188157
N-(3-pyridin-3-ylphenyl)pyridine-3-carboxamide
CID 110461666
N-[3-[(4-chlorophenyl)sulfamoyl]phenyl]pyridine-3-carboxamide
CID 51162183
N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide
CID 39678520

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl) 3-(pyridine-3-carbonylamino)benzoate?
The IUPAC name of (4-chloro-2-methylphenyl) 3-(pyridine-3-carbonylamino)benzoate (CID 39995278) is (4-chloro-2-methylphenyl) 3-(pyridine-3-carbonylamino)benzoate.
What is the SMILES notation for (4-chloro-2-methylphenyl) 3-(pyridine-3-carbonylamino)benzoate?
The canonical SMILES for (4-chloro-2-methylphenyl) 3-(pyridine-3-carbonylamino)benzoate is Cc1cc(Cl)ccc1OC(=O)c1cccc(NC(=O)c2cccnc2)c1.
What is the InChIKey of (4-chloro-2-methylphenyl) 3-(pyridine-3-carbonylamino)benzoate?
The InChIKey is WKHCVVHSTUZYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O3/c1-13-10-16(21)7-8-18(13)26-20(25)14-4-2-6-17(11-14)23-19(24)15-5-3-9-22-12-15/h2-12H,1H3,(H,23,24).
What are the key properties of (4-chloro-2-methylphenyl) 3-(pyridine-3-carbonylamino)benzoate?
(4-chloro-2-methylphenyl) 3-(pyridine-3-carbonylamino)benzoate has a molecular weight of 366.80 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) 3-(pyridine-3-carbonylamino)benzoate is sourced from PubChem (CID 39995278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).