[3-(4-chlorophenyl)-2-pyridinyl]methanol;methyl 3-(4-chlorophenyl)pyridine-2-carboxylate

C25H20Cl2N2O3 — CID 70205255

IUPAC[3-(4-chlorophenyl)-2-pyridinyl]methanol;methyl 3-(4-chlorophenyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1-c1ccc(Cl)cc1.OCc1ncccc1-c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO2.C12H10ClNO/c1-17-13(16)12-11(3-2-8-15-12)9-4-6-10(14)7-5-9;13-10-5-3-9(4-6-10)11-2-1-7-14-12(11)8-15/h2-8H,1H3;1-7,15H,8H2
InChIKeyQQSGNAWGKISAIU-UHFFFAOYSA-N
MW467.35 g/mol
LogP6.08
Rot. Bonds4

About [3-(4-chlorophenyl)-2-pyridinyl]methanol;methyl 3-(4-chlorophenyl)pyridine-2-carboxylate

[3-(4-chlorophenyl)-2-pyridinyl]methanol;methyl 3-(4-chlorophenyl)pyridine-2-carboxylate (PubChem CID 70205255) has the molecular formula C25H20Cl2N2O3 and a molecular weight of 467.35 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-2-pyridinyl]methanol;methyl 3-(4-chlorophenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-2-pyridinyl]methanol;methyl 3-(4-chlorophenyl)pyridine-2-carboxylate
PubChem CID70205255
Molecular FormulaC25H20Cl2N2O3
Molecular Weight467.35 g/mol
Exact Mass466.09
IUPAC Name[3-(4-chlorophenyl)-2-pyridinyl]methanol;methyl 3-(4-chlorophenyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1-c1ccc(Cl)cc1.OCc1ncccc1-c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO2.C12H10ClNO/c1-17-13(16)12-11(3-2-8-15-12)9-4-6-10(14)7-5-9;13-10-5-3-9(4-6-10)11-2-1-7-14-12(11)8-15/h2-8H,1H3;1-7,15H,8H2
InChIKeyQQSGNAWGKISAIU-UHFFFAOYSA-N
XLogP6.08
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.35
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-2-pyridinyl]methanol;methyl 3-(4-chlorophenyl)pyridine-2-carboxylate?
The IUPAC name of [3-(4-chlorophenyl)-2-pyridinyl]methanol;methyl 3-(4-chlorophenyl)pyridine-2-carboxylate (CID 70205255) is [3-(4-chlorophenyl)-2-pyridinyl]methanol;methyl 3-(4-chlorophenyl)pyridine-2-carboxylate.
What is the SMILES notation for [3-(4-chlorophenyl)-2-pyridinyl]methanol;methyl 3-(4-chlorophenyl)pyridine-2-carboxylate?
The canonical SMILES for [3-(4-chlorophenyl)-2-pyridinyl]methanol;methyl 3-(4-chlorophenyl)pyridine-2-carboxylate is COC(=O)c1ncccc1-c1ccc(Cl)cc1.OCc1ncccc1-c1ccc(Cl)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-2-pyridinyl]methanol;methyl 3-(4-chlorophenyl)pyridine-2-carboxylate?
The InChIKey is QQSGNAWGKISAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2.C12H10ClNO/c1-17-13(16)12-11(3-2-8-15-12)9-4-6-10(14)7-5-9;13-10-5-3-9(4-6-10)11-2-1-7-14-12(11)8-15/h2-8H,1H3;1-7,15H,8H2.
What are the key properties of [3-(4-chlorophenyl)-2-pyridinyl]methanol;methyl 3-(4-chlorophenyl)pyridine-2-carboxylate?
[3-(4-chlorophenyl)-2-pyridinyl]methanol;methyl 3-(4-chlorophenyl)pyridine-2-carboxylate has a molecular weight of 467.35 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-2-pyridinyl]methanol;methyl 3-(4-chlorophenyl)pyridine-2-carboxylate is sourced from PubChem (CID 70205255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).