(4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate

C21H21NO2 — CID 20640863

IUPAC(4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate
SMILESCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C21H21NO2/c1-15-2-6-17(7-3-15)18-8-10-19(11-9-18)21(23)24-20-12-4-16(14-22)5-13-20/h4-5,8-13,15,17H,2-3,6-7H2,1H3
InChIKeyZXHPLHCVJRLAEN-UHFFFAOYSA-N
MW319.40 g/mol
LogP5.07
Rot. Bonds3

About (4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate

(4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate (PubChem CID 20640863) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is (4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate
PubChem CID20640863
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name(4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate
SMILESCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C21H21NO2/c1-15-2-6-17(7-3-15)18-8-10-19(11-9-18)21(23)24-20-12-4-16(14-22)5-13-20/h4-5,8-13,15,17H,2-3,6-7H2,1H3
InChIKeyZXHPLHCVJRLAEN-UHFFFAOYSA-N
XLogP5.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.40
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 4-cyclohexylbenzoate
CID 139383045
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
(4-cyano-3-methylphenyl) 4-(4-methylcyclohexyl)benzoate
CID 145215491
(4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate
CID 6999152
(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate
CID 21344294
4-(4-methylcyclohexyl)benzonitrile
CID 18464047
[4-(silylmethyl)phenyl] 4-(4-methylcyclohexyl)benzoate
CID 123393193
(4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58699437
(4-cyanophenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 22384978
[4-(4-methylcyclohexyl)phenyl] 4-(2-oxobut-3-enoxy)benzoate
CID 121338868
4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzonitrile
CID 59875355
[4-(4-cyanophenyl)phenyl] 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate
CID 59790764

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate?
The IUPAC name of (4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate (CID 20640863) is (4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate.
What is the SMILES notation for (4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate?
The canonical SMILES for (4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate is CC1CCC(c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)CC1.
What is the InChIKey of (4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate?
The InChIKey is ZXHPLHCVJRLAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-15-2-6-17(7-3-15)18-8-10-19(11-9-18)21(23)24-20-12-4-16(14-22)5-13-20/h4-5,8-13,15,17H,2-3,6-7H2,1H3.
What are the key properties of (4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate?
(4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate has a molecular weight of 319.40 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate is sourced from PubChem (CID 20640863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).