(4-cyanophenyl) 4-cyclohexylbenzoate

C20H19NO2 — CID 139383045

IUPAC(4-cyanophenyl) 4-cyclohexylbenzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C20H19NO2/c21-14-15-6-12-19(13-7-15)23-20(22)18-10-8-17(9-11-18)16-4-2-1-3-5-16/h6-13,16H,1-5H2
InChIKeyQRIKFTNDWHYEKS-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.83
Rot. Bonds3

About (4-cyanophenyl) 4-cyclohexylbenzoate

(4-cyanophenyl) 4-cyclohexylbenzoate (PubChem CID 139383045) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (4-cyanophenyl) 4-cyclohexylbenzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-cyclohexylbenzoate
PubChem CID139383045
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name(4-cyanophenyl) 4-cyclohexylbenzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C20H19NO2/c21-14-15-6-12-19(13-7-15)23-20(22)18-10-8-17(9-11-18)16-4-2-1-3-5-16/h6-13,16H,1-5H2
InChIKeyQRIKFTNDWHYEKS-UHFFFAOYSA-N
XLogP4.83
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-cyanophenyl) 4-cyclohexylbenzoate 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

(4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate
CID 20640863
phenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate
CID 20724451
(4-cyclohexylphenyl) 4-nitrobenzoate
CID 806409
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
(4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate
CID 6999152
(4-cyclohexylphenyl) 4-(2-phenylethyl)benzoate
CID 20724307
(4-cyclohexylphenyl) 4-decoxybenzoate
CID 70557879
(4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58699437
(4-carbamoylphenyl) 4-cyanobenzoate
CID 8803287
(4-bromophenyl) 4-cyanobenzoate
CID 2667092
(4-cyanophenyl) 4-bromobenzoate
CID 7741401
[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
CID 101015731

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-cyclohexylbenzoate?
The IUPAC name of (4-cyanophenyl) 4-cyclohexylbenzoate (CID 139383045) is (4-cyanophenyl) 4-cyclohexylbenzoate.
What is the SMILES notation for (4-cyanophenyl) 4-cyclohexylbenzoate?
The canonical SMILES for (4-cyanophenyl) 4-cyclohexylbenzoate is N#Cc1ccc(OC(=O)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of (4-cyanophenyl) 4-cyclohexylbenzoate?
The InChIKey is QRIKFTNDWHYEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c21-14-15-6-12-19(13-7-15)23-20(22)18-10-8-17(9-11-18)16-4-2-1-3-5-16/h6-13,16H,1-5H2.
What are the key properties of (4-cyanophenyl) 4-cyclohexylbenzoate?
(4-cyanophenyl) 4-cyclohexylbenzoate has a molecular weight of 305.38 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-cyclohexylbenzoate is sourced from PubChem (CID 139383045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).