(4-phenylphenyl)methyl 6-chloropyridine-3-carboxylate

C19H14ClNO2 — CID 18225999

IUPAC(4-phenylphenyl)methyl 6-chloropyridine-3-carboxylate
SMILESO=C(OCc1ccc(-c2ccccc2)cc1)c1ccc(Cl)nc1
InChIInChI=1S/C19H14ClNO2/c20-18-11-10-17(12-21-18)19(22)23-13-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-12H,13H2
InChIKeyKXBLFFFGGXYWDU-UHFFFAOYSA-N
MW323.78 g/mol
LogP4.76
Rot. Bonds4

About (4-phenylphenyl)methyl 6-chloropyridine-3-carboxylate

(4-phenylphenyl)methyl 6-chloropyridine-3-carboxylate (PubChem CID 18225999) has the molecular formula C19H14ClNO2 and a molecular weight of 323.78 g/mol. Its IUPAC name is (4-phenylphenyl)methyl 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name(4-phenylphenyl)methyl 6-chloropyridine-3-carboxylate
PubChem CID18225999
Molecular FormulaC19H14ClNO2
Molecular Weight323.78 g/mol
Exact Mass323.07
IUPAC Name(4-phenylphenyl)methyl 6-chloropyridine-3-carboxylate
SMILESO=C(OCc1ccc(-c2ccccc2)cc1)c1ccc(Cl)nc1
InChIInChI=1S/C19H14ClNO2/c20-18-11-10-17(12-21-18)19(22)23-13-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-12H,13H2
InChIKeyKXBLFFFGGXYWDU-UHFFFAOYSA-N
XLogP4.76
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(phenylcarbamoyl)phenyl]methyl 6-chloropyridine-3-carboxylate
CID 8017399
(4-phenylphenyl)methyl pyridine-3-carboxylate
CID 9414004
chloromethyl 6-chloropyridine-3-carboxylate
CID 22459863
(6-chloro-3-pyridinyl)methyl 2,6-dichloropyridine-4-carboxylate
CID 11449945
(4-phenylphenyl)methyl 2-chlorobenzoate
CID 7866502
(6-chloro-3-pyridinyl)methyl 4-(phenylsulfamoyl)benzoate
CID 52559434
(4-phenylphenyl)methyl 3,4-dimethylbenzoate
CID 7794291
methyl 6-[(4-phenylphenyl)methoxy]pyridine-3-carboxylate
CID 18508353
(4-phenylphenyl)methyl pyridine-2-carboxylate
CID 7477623
(4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate
CID 19181931
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
6-chloro-N-[[4-(phenylmethoxymethyl)phenyl]methyl]pyridine-3-carboxamide
CID 46456887

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl)methyl 6-chloropyridine-3-carboxylate?
The IUPAC name of (4-phenylphenyl)methyl 6-chloropyridine-3-carboxylate (CID 18225999) is (4-phenylphenyl)methyl 6-chloropyridine-3-carboxylate.
What is the SMILES notation for (4-phenylphenyl)methyl 6-chloropyridine-3-carboxylate?
The canonical SMILES for (4-phenylphenyl)methyl 6-chloropyridine-3-carboxylate is O=C(OCc1ccc(-c2ccccc2)cc1)c1ccc(Cl)nc1.
What is the InChIKey of (4-phenylphenyl)methyl 6-chloropyridine-3-carboxylate?
The InChIKey is KXBLFFFGGXYWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO2/c20-18-11-10-17(12-21-18)19(22)23-13-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-12H,13H2.
What are the key properties of (4-phenylphenyl)methyl 6-chloropyridine-3-carboxylate?
(4-phenylphenyl)methyl 6-chloropyridine-3-carboxylate has a molecular weight of 323.78 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl)methyl 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 18225999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).