[4-(phenylcarbamoyl)phenyl]methyl 6-chloropyridine-3-carboxylate

C20H15ClN2O3 — CID 8017399

IUPAC[4-(phenylcarbamoyl)phenyl]methyl 6-chloropyridine-3-carboxylate
SMILESO=C(Nc1ccccc1)c1ccc(COC(=O)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C20H15ClN2O3/c21-18-11-10-16(12-22-18)20(25)26-13-14-6-8-15(9-7-14)19(24)23-17-4-2-1-3-5-17/h1-12H,13H2,(H,23,24)
InChIKeyIVOIFJUCEHHSLH-UHFFFAOYSA-N
MW366.80 g/mol
LogP4.34
Rot. Bonds5

About [4-(phenylcarbamoyl)phenyl]methyl 6-chloropyridine-3-carboxylate

[4-(phenylcarbamoyl)phenyl]methyl 6-chloropyridine-3-carboxylate (PubChem CID 8017399) has the molecular formula C20H15ClN2O3 and a molecular weight of 366.80 g/mol. Its IUPAC name is [4-(phenylcarbamoyl)phenyl]methyl 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[4-(phenylcarbamoyl)phenyl]methyl 6-chloropyridine-3-carboxylate
PubChem CID8017399
Molecular FormulaC20H15ClN2O3
Molecular Weight366.80 g/mol
Exact Mass366.08
IUPAC Name[4-(phenylcarbamoyl)phenyl]methyl 6-chloropyridine-3-carboxylate
SMILESO=C(Nc1ccccc1)c1ccc(COC(=O)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C20H15ClN2O3/c21-18-11-10-16(12-22-18)20(25)26-13-14-6-8-15(9-7-14)19(24)23-17-4-2-1-3-5-17/h1-12H,13H2,(H,23,24)
InChIKeyIVOIFJUCEHHSLH-UHFFFAOYSA-N
XLogP4.34
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylphenyl)methyl 6-chloropyridine-3-carboxylate
CID 18225999
[4-(phenylcarbamoyl)phenyl]methyl 2,6-dichlorobenzoate
CID 7723510
[4-(phenylcarbamoyl)phenyl]methyl 4-(diethylamino)benzoate
CID 7665240
[4-(phenylcarbamoyl)phenyl]methyl 5-methylpyrazine-2-carboxylate
CID 8634406
[4-(phenylcarbamoyl)phenyl]methyl 1H-pyrazole-5-carboxylate
CID 46428826
(6-chloro-3-pyridinyl)methyl 4-(phenylsulfamoyl)benzoate
CID 52559434
propan-2-yl 4-[(4-benzamidobenzoyl)oxymethyl]benzoate
CID 2199290
[4-(phenylcarbamoyl)phenyl]methyl 2-methylsulfonylbenzoate
CID 7724467
3-[4-[(6-chloropyridine-3-carbonyl)amino]phenyl]propanoic acid
CID 81368393
2-[(5-phenylmethoxycarbonylpyridine-2-carbonyl)amino]propanedioic acid
CID 23110112
6-chloro-N-[[4-(phenylmethoxymethyl)phenyl]methyl]pyridine-3-carboxamide
CID 46456887
[4-(phenylcarbamoyl)phenyl]methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55629616

Frequently Asked Questions

What is the IUPAC name of [4-(phenylcarbamoyl)phenyl]methyl 6-chloropyridine-3-carboxylate?
The IUPAC name of [4-(phenylcarbamoyl)phenyl]methyl 6-chloropyridine-3-carboxylate (CID 8017399) is [4-(phenylcarbamoyl)phenyl]methyl 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [4-(phenylcarbamoyl)phenyl]methyl 6-chloropyridine-3-carboxylate?
The canonical SMILES for [4-(phenylcarbamoyl)phenyl]methyl 6-chloropyridine-3-carboxylate is O=C(Nc1ccccc1)c1ccc(COC(=O)c2ccc(Cl)nc2)cc1.
What is the InChIKey of [4-(phenylcarbamoyl)phenyl]methyl 6-chloropyridine-3-carboxylate?
The InChIKey is IVOIFJUCEHHSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O3/c21-18-11-10-16(12-22-18)20(25)26-13-14-6-8-15(9-7-14)19(24)23-17-4-2-1-3-5-17/h1-12H,13H2,(H,23,24).
What are the key properties of [4-(phenylcarbamoyl)phenyl]methyl 6-chloropyridine-3-carboxylate?
[4-(phenylcarbamoyl)phenyl]methyl 6-chloropyridine-3-carboxylate has a molecular weight of 366.80 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phenylcarbamoyl)phenyl]methyl 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 8017399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).