5-(4-chlorophenyl)-2-propan-2-yloxybenzonitrile

C16H14ClNO — CID 175684056

IUPAC5-(4-chlorophenyl)-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ccc(Cl)cc2)cc1C#N
InChIInChI=1S/C16H14ClNO/c1-11(2)19-16-8-5-13(9-14(16)10-18)12-3-6-15(17)7-4-12/h3-9,11H,1-2H3
InChIKeyHEKJOLFLEIJUOF-UHFFFAOYSA-N
MW271.75 g/mol
LogP4.67
Rot. Bonds3

About 5-(4-chlorophenyl)-2-propan-2-yloxybenzonitrile

5-(4-chlorophenyl)-2-propan-2-yloxybenzonitrile (PubChem CID 175684056) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-propan-2-yloxybenzonitrile
PubChem CID175684056
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name5-(4-chlorophenyl)-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ccc(Cl)cc2)cc1C#N
InChIInChI=1S/C16H14ClNO/c1-11(2)19-16-8-5-13(9-14(16)10-18)12-3-6-15(17)7-4-12/h3-9,11H,1-2H3
InChIKeyHEKJOLFLEIJUOF-UHFFFAOYSA-N
XLogP4.67
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-(4-chlorophenyl)-2-propan-2-yloxybenzonitrile 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

5-(3-chlorophenyl)-2-propan-2-yloxybenzonitrile
CID 175684041
5-(3-fluorophenyl)-2-propan-2-yloxybenzonitrile
CID 175684040
5-(3-chloro-2-fluorophenyl)-2-propan-2-yloxybenzonitrile
CID 175684025
5-(5-bromothiophen-2-yl)-2-propan-2-yloxybenzonitrile
CID 58367148
5-(2,4-dimethylphenyl)-2-propan-2-yloxybenzonitrile
CID 175684018
4,5-di(propan-2-yloxy)benzene-1,2-dicarbonitrile
CID 141478282
5-(4-chlorophenyl)-2-fluorobenzonitrile
CID 164513732
4-[4-[4-(3,4-dicyanophenyl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 21219307
5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile
CID 148962938
4-(2-chlorophenyl)-2-propan-2-yloxybenzonitrile
CID 175684094
5-(disulfanyl)-2-propan-2-yloxybenzonitrile
CID 123603788
5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzonitrile
CID 102722146

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-(4-chlorophenyl)-2-propan-2-yloxybenzonitrile (CID 175684056) is 5-(4-chlorophenyl)-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-(4-chlorophenyl)-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-(4-chlorophenyl)-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2ccc(Cl)cc2)cc1C#N.
What is the InChIKey of 5-(4-chlorophenyl)-2-propan-2-yloxybenzonitrile?
The InChIKey is HEKJOLFLEIJUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c1-11(2)19-16-8-5-13(9-14(16)10-18)12-3-6-15(17)7-4-12/h3-9,11H,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-2-propan-2-yloxybenzonitrile?
5-(4-chlorophenyl)-2-propan-2-yloxybenzonitrile has a molecular weight of 271.75 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 175684056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).