2-chloro-4-phenylpyridine;methyl 4-phenylpyridine-2-carboxylate

C24H19ClN2O2 — CID 159652427

IUPAC2-chloro-4-phenylpyridine;methyl 4-phenylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)ccn1.Clc1cc(-c2ccccc2)ccn1
InChIInChI=1S/C13H11NO2.C11H8ClN/c1-16-13(15)12-9-11(7-8-14-12)10-5-3-2-4-6-10;12-11-8-10(6-7-13-11)9-4-2-1-3-5-9/h2-9H,1H3;1-8H
InChIKeyMRSXOZVHWZWVPK-UHFFFAOYSA-N
MW402.88 g/mol
LogP5.94
Rot. Bonds3

About 2-chloro-4-phenylpyridine;methyl 4-phenylpyridine-2-carboxylate

2-chloro-4-phenylpyridine;methyl 4-phenylpyridine-2-carboxylate (PubChem CID 159652427) has the molecular formula C24H19ClN2O2 and a molecular weight of 402.88 g/mol. Its IUPAC name is 2-chloro-4-phenylpyridine;methyl 4-phenylpyridine-2-carboxylate.

Molecular Properties

Compound Name2-chloro-4-phenylpyridine;methyl 4-phenylpyridine-2-carboxylate
PubChem CID159652427
Molecular FormulaC24H19ClN2O2
Molecular Weight402.88 g/mol
Exact Mass402.11
IUPAC Name2-chloro-4-phenylpyridine;methyl 4-phenylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)ccn1.Clc1cc(-c2ccccc2)ccn1
InChIInChI=1S/C13H11NO2.C11H8ClN/c1-16-13(15)12-9-11(7-8-14-12)10-5-3-2-4-6-10;12-11-8-10(6-7-13-11)9-4-2-1-3-5-9/h2-9H,1H3;1-8H
InChIKeyMRSXOZVHWZWVPK-UHFFFAOYSA-N
XLogP5.94
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.88
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-4-phenylpyridine;methyl 4-phenylpyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-isoquinolinecarboxylate
CID 725374
2-Chloro-4-fluorobenzyl picolinate
CID 2214206
Methyl 5-(4-chlorophenyl)benzo[c][2,6]naphthyridine-8-carboxylate
CID 57401422
(2,6-Dichlorophenyl)methyl pyridine-2-carboxylate
CID 943516
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-chlorobenzoate
CID 45488813
[4-(Pyridine-2-carbonyloxymethyl)phenyl]methyl pyridine-2-carboxylate
CID 2394574
Fusaric acid ethyl ester
CID 13624111
Ethyl 4-(2-chlorophenyl)-5,7-dimethyl-6-(4-pyridinyl)-2-quinolinecarboxylate
CID 126593682
Fusaric acid methyl ester
CID 11116895
4-[(5-Chloro-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(piperidin-1-ylmethyl)phenyl]-2-oxoethyl]pyridin-2-one
CID 91759556
Benzeneacetic acid, alpha-chloro-alpha-phenyl-, 2-pyridinylmethyl ester, hydrochloride
CID 3038983
Picolinic acid, 5-butyl-, calcium salt
CID 134800

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-phenylpyridine;methyl 4-phenylpyridine-2-carboxylate?
The IUPAC name of 2-chloro-4-phenylpyridine;methyl 4-phenylpyridine-2-carboxylate (CID 159652427) is 2-chloro-4-phenylpyridine;methyl 4-phenylpyridine-2-carboxylate.
What is the SMILES notation for 2-chloro-4-phenylpyridine;methyl 4-phenylpyridine-2-carboxylate?
The canonical SMILES for 2-chloro-4-phenylpyridine;methyl 4-phenylpyridine-2-carboxylate is COC(=O)c1cc(-c2ccccc2)ccn1.Clc1cc(-c2ccccc2)ccn1.
What is the InChIKey of 2-chloro-4-phenylpyridine;methyl 4-phenylpyridine-2-carboxylate?
The InChIKey is MRSXOZVHWZWVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2.C11H8ClN/c1-16-13(15)12-9-11(7-8-14-12)10-5-3-2-4-6-10;12-11-8-10(6-7-13-11)9-4-2-1-3-5-9/h2-9H,1H3;1-8H.
What are the key properties of 2-chloro-4-phenylpyridine;methyl 4-phenylpyridine-2-carboxylate?
2-chloro-4-phenylpyridine;methyl 4-phenylpyridine-2-carboxylate has a molecular weight of 402.88 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-phenylpyridine;methyl 4-phenylpyridine-2-carboxylate is sourced from PubChem (CID 159652427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).