4-[5-(2-chlorophenyl)-4-[hydroxy(pyridin-3-yl)methyl]-1,2-oxazol-3-yl]benzonitrile

C22H14ClN3O2 — CID 59674947

IUPAC4-[5-(2-chlorophenyl)-4-[hydroxy(pyridin-3-yl)methyl]-1,2-oxazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2noc(-c3ccccc3Cl)c2C(O)c2cccnc2)cc1
InChIInChI=1S/C22H14ClN3O2/c23-18-6-2-1-5-17(18)22-19(21(27)16-4-3-11-25-13-16)20(26-28-22)15-9-7-14(12-24)8-10-15/h1-11,13,21,27H
InChIKeyXFHIZIADJDMIQA-UHFFFAOYSA-N
MW387.83 g/mol
LogP5.01
Rot. Bonds4

About 4-[5-(2-chlorophenyl)-4-[hydroxy(pyridin-3-yl)methyl]-1,2-oxazol-3-yl]benzonitrile

4-[5-(2-chlorophenyl)-4-[hydroxy(pyridin-3-yl)methyl]-1,2-oxazol-3-yl]benzonitrile (PubChem CID 59674947) has the molecular formula C22H14ClN3O2 and a molecular weight of 387.83 g/mol. Its IUPAC name is 4-[5-(2-chlorophenyl)-4-[hydroxy(pyridin-3-yl)methyl]-1,2-oxazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(2-chlorophenyl)-4-[hydroxy(pyridin-3-yl)methyl]-1,2-oxazol-3-yl]benzonitrile
PubChem CID59674947
Molecular FormulaC22H14ClN3O2
Molecular Weight387.83 g/mol
Exact Mass387.08
IUPAC Name4-[5-(2-chlorophenyl)-4-[hydroxy(pyridin-3-yl)methyl]-1,2-oxazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2noc(-c3ccccc3Cl)c2C(O)c2cccnc2)cc1
InChIInChI=1S/C22H14ClN3O2/c23-18-6-2-1-5-17(18)22-19(21(27)16-4-3-11-25-13-16)20(26-28-22)15-9-7-14(12-24)8-10-15/h1-11,13,21,27H
InChIKeyXFHIZIADJDMIQA-UHFFFAOYSA-N
XLogP5.01
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.83
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-chlorophenyl)-4-[hydroxy(pyridin-3-yl)methyl]-1,2-oxazol-3-yl]benzonitrile?
The IUPAC name of 4-[5-(2-chlorophenyl)-4-[hydroxy(pyridin-3-yl)methyl]-1,2-oxazol-3-yl]benzonitrile (CID 59674947) is 4-[5-(2-chlorophenyl)-4-[hydroxy(pyridin-3-yl)methyl]-1,2-oxazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-(2-chlorophenyl)-4-[hydroxy(pyridin-3-yl)methyl]-1,2-oxazol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-(2-chlorophenyl)-4-[hydroxy(pyridin-3-yl)methyl]-1,2-oxazol-3-yl]benzonitrile is N#Cc1ccc(-c2noc(-c3ccccc3Cl)c2C(O)c2cccnc2)cc1.
What is the InChIKey of 4-[5-(2-chlorophenyl)-4-[hydroxy(pyridin-3-yl)methyl]-1,2-oxazol-3-yl]benzonitrile?
The InChIKey is XFHIZIADJDMIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O2/c23-18-6-2-1-5-17(18)22-19(21(27)16-4-3-11-25-13-16)20(26-28-22)15-9-7-14(12-24)8-10-15/h1-11,13,21,27H.
What are the key properties of 4-[5-(2-chlorophenyl)-4-[hydroxy(pyridin-3-yl)methyl]-1,2-oxazol-3-yl]benzonitrile?
4-[5-(2-chlorophenyl)-4-[hydroxy(pyridin-3-yl)methyl]-1,2-oxazol-3-yl]benzonitrile has a molecular weight of 387.83 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-chlorophenyl)-4-[hydroxy(pyridin-3-yl)methyl]-1,2-oxazol-3-yl]benzonitrile is sourced from PubChem (CID 59674947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).