3-[6-chloro-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile

C26H15ClN2O — CID 154680726

IUPAC3-[6-chloro-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(Cl)cc3oc(-c4ccc(-c5ccccc5)cc4)nc23)c1
InChIInChI=1S/C26H15ClN2O/c27-22-14-23(21-8-4-5-17(13-21)16-28)25-24(15-22)30-26(29-25)20-11-9-19(10-12-20)18-6-2-1-3-7-18/h1-15H
InChIKeyKCCWKVGQDNBMPK-UHFFFAOYSA-N
MW406.87 g/mol
LogP7.35
Rot. Bonds3

About 3-[6-chloro-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile

3-[6-chloro-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile (PubChem CID 154680726) has the molecular formula C26H15ClN2O and a molecular weight of 406.87 g/mol. Its IUPAC name is 3-[6-chloro-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-chloro-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile
PubChem CID154680726
Molecular FormulaC26H15ClN2O
Molecular Weight406.87 g/mol
Exact Mass406.09
IUPAC Name3-[6-chloro-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(Cl)cc3oc(-c4ccc(-c5ccccc5)cc4)nc23)c1
InChIInChI=1S/C26H15ClN2O/c27-22-14-23(21-8-4-5-17(13-21)16-28)25-24(15-22)30-26(29-25)20-11-9-19(10-12-20)18-6-2-1-3-7-18/h1-15H
InChIKeyKCCWKVGQDNBMPK-UHFFFAOYSA-N
XLogP7.35
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[6-chloro-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile 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

2-(4-Biphenyl)-6-phenylbenzoxazole
CID 86930
(2E)-2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 5900342
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-chloronaphthalene-1-carboxamide
CID 3887586
2-(2-Chloro-6-fluorophenyl)phenanthro[9,10-d][1,3]oxazole
CID 44457470
2-(3-Chlorophenyl)benzoxazole
CID 155627
3-[6-(2-Benzooxazol-2-yl-ethyl)-3-chloro-2-oxo-1,2-dihydro-pyridin-4-yloxy]-5-chloro-benzonitrile
CID 46178865
2-(4-Chlorophenyl)-alpha-methyl-5-benzoxazoleacetonitrile
CID 198263
(NE)-N-[1-(6-chloro-1,3-benzoxazol-2-yl)-2-(4-methoxyphenyl)ethylidene]hydroxylamine
CID 145988409
(E)-2-(1,3-benzoxazol-2-yl)-3-[5-[2-chloro-6-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile
CID 44435514
4-[2-(1,3-Benzoxazol-2-yl)phenyl]benzonitrile
CID 90680935
(NE)-N-[1-(6-chloro-1,3-benzoxazol-2-yl)-2-phenylethylidene]hydroxylamine
CID 145970423
6-Chloro-2-phenyl-1,3-benzoxazole
CID 20370202

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile?
The IUPAC name of 3-[6-chloro-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile (CID 154680726) is 3-[6-chloro-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[6-chloro-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile?
The canonical SMILES for 3-[6-chloro-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile is N#Cc1cccc(-c2cc(Cl)cc3oc(-c4ccc(-c5ccccc5)cc4)nc23)c1.
What is the InChIKey of 3-[6-chloro-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile?
The InChIKey is KCCWKVGQDNBMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClN2O/c27-22-14-23(21-8-4-5-17(13-21)16-28)25-24(15-22)30-26(29-25)20-11-9-19(10-12-20)18-6-2-1-3-7-18/h1-15H.
What are the key properties of 3-[6-chloro-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile?
3-[6-chloro-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile has a molecular weight of 406.87 g/mol, XLogP of 7.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile is sourced from PubChem (CID 154680726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).