(4-cyano-3-methylphenyl) 4-(4-methylcyclohexyl)benzoate

C22H23NO2 — CID 145215491

IUPAC(4-cyano-3-methylphenyl) 4-(4-methylcyclohexyl)benzoate
SMILESCc1cc(OC(=O)c2ccc(C3CCC(C)CC3)cc2)ccc1C#N
InChIInChI=1S/C22H23NO2/c1-15-3-5-17(6-4-15)18-7-9-19(10-8-18)22(24)25-21-12-11-20(14-23)16(2)13-21/h7-13,15,17H,3-6H2,1-2H3
InChIKeyYTMNTSCDLCZMIL-UHFFFAOYSA-N
MW333.43 g/mol
LogP5.38
Rot. Bonds3

About (4-cyano-3-methylphenyl) 4-(4-methylcyclohexyl)benzoate

(4-cyano-3-methylphenyl) 4-(4-methylcyclohexyl)benzoate (PubChem CID 145215491) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is (4-cyano-3-methylphenyl) 4-(4-methylcyclohexyl)benzoate.

Molecular Properties

Compound Name(4-cyano-3-methylphenyl) 4-(4-methylcyclohexyl)benzoate
PubChem CID145215491
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name(4-cyano-3-methylphenyl) 4-(4-methylcyclohexyl)benzoate
SMILESCc1cc(OC(=O)c2ccc(C3CCC(C)CC3)cc2)ccc1C#N
InChIInChI=1S/C22H23NO2/c1-15-3-5-17(6-4-15)18-7-9-19(10-8-18)22(24)25-21-12-11-20(14-23)16(2)13-21/h7-13,15,17H,3-6H2,1-2H3
InChIKeyYTMNTSCDLCZMIL-UHFFFAOYSA-N
XLogP5.38
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.43
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-methylphenyl) 4-(4-methylcyclohexyl)benzoate?
The IUPAC name of (4-cyano-3-methylphenyl) 4-(4-methylcyclohexyl)benzoate (CID 145215491) is (4-cyano-3-methylphenyl) 4-(4-methylcyclohexyl)benzoate.
What is the SMILES notation for (4-cyano-3-methylphenyl) 4-(4-methylcyclohexyl)benzoate?
The canonical SMILES for (4-cyano-3-methylphenyl) 4-(4-methylcyclohexyl)benzoate is Cc1cc(OC(=O)c2ccc(C3CCC(C)CC3)cc2)ccc1C#N.
What is the InChIKey of (4-cyano-3-methylphenyl) 4-(4-methylcyclohexyl)benzoate?
The InChIKey is YTMNTSCDLCZMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-15-3-5-17(6-4-15)18-7-9-19(10-8-18)22(24)25-21-12-11-20(14-23)16(2)13-21/h7-13,15,17H,3-6H2,1-2H3.
What are the key properties of (4-cyano-3-methylphenyl) 4-(4-methylcyclohexyl)benzoate?
(4-cyano-3-methylphenyl) 4-(4-methylcyclohexyl)benzoate has a molecular weight of 333.43 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-methylphenyl) 4-(4-methylcyclohexyl)benzoate is sourced from PubChem (CID 145215491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).