(2-cyano-4-methylphenyl) 4-(4-propylcyclohexyl)benzoate

C24H27NO2 — CID 54145493

IUPAC(2-cyano-4-methylphenyl) 4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)Oc3ccc(C)cc3C#N)cc2)CC1
InChIInChI=1S/C24H27NO2/c1-3-4-18-6-8-19(9-7-18)20-10-12-21(13-11-20)24(26)27-23-14-5-17(2)15-22(23)16-25/h5,10-15,18-19H,3-4,6-9H2,1-2H3
InChIKeyOECARGUNXJTAFB-UHFFFAOYSA-N
MW361.49 g/mol
LogP6.16
Rot. Bonds5

About (2-cyano-4-methylphenyl) 4-(4-propylcyclohexyl)benzoate

(2-cyano-4-methylphenyl) 4-(4-propylcyclohexyl)benzoate (PubChem CID 54145493) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is (2-cyano-4-methylphenyl) 4-(4-propylcyclohexyl)benzoate.

Molecular Properties

Compound Name(2-cyano-4-methylphenyl) 4-(4-propylcyclohexyl)benzoate
PubChem CID54145493
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Name(2-cyano-4-methylphenyl) 4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)Oc3ccc(C)cc3C#N)cc2)CC1
InChIInChI=1S/C24H27NO2/c1-3-4-18-6-8-19(9-7-18)20-10-12-21(13-11-20)24(26)27-23-14-5-17(2)15-22(23)16-25/h5,10-15,18-19H,3-4,6-9H2,1-2H3
InChIKeyOECARGUNXJTAFB-UHFFFAOYSA-N
XLogP6.16
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 56.16
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

(2-cyano-4-methylphenyl) 4-(4-decylcyclohexyl)benzoate
CID 54211713
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate
CID 19103692
(3-cyanophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 70522820
(2,5,6-trifluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate
CID 23190581
4-[4-(4-propylcyclohexyl)phenyl]benzene-1,2-dicarbonitrile
CID 22590745
methyl 5-[4-(4-butylcyclohexyl)benzoyl]oxy-2-cyanobenzoate
CID 89354051
(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 59695720
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
(4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate
CID 6999152
[2-cyano-4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate;methanesulfonic acid
CID 174961403
[4-methoxy-2,3-bis(trifluoromethyl)phenyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 20750984

Frequently Asked Questions

What is the IUPAC name of (2-cyano-4-methylphenyl) 4-(4-propylcyclohexyl)benzoate?
The IUPAC name of (2-cyano-4-methylphenyl) 4-(4-propylcyclohexyl)benzoate (CID 54145493) is (2-cyano-4-methylphenyl) 4-(4-propylcyclohexyl)benzoate.
What is the SMILES notation for (2-cyano-4-methylphenyl) 4-(4-propylcyclohexyl)benzoate?
The canonical SMILES for (2-cyano-4-methylphenyl) 4-(4-propylcyclohexyl)benzoate is CCCC1CCC(c2ccc(C(=O)Oc3ccc(C)cc3C#N)cc2)CC1.
What is the InChIKey of (2-cyano-4-methylphenyl) 4-(4-propylcyclohexyl)benzoate?
The InChIKey is OECARGUNXJTAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2/c1-3-4-18-6-8-19(9-7-18)20-10-12-21(13-11-20)24(26)27-23-14-5-17(2)15-22(23)16-25/h5,10-15,18-19H,3-4,6-9H2,1-2H3.
What are the key properties of (2-cyano-4-methylphenyl) 4-(4-propylcyclohexyl)benzoate?
(2-cyano-4-methylphenyl) 4-(4-propylcyclohexyl)benzoate has a molecular weight of 361.49 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4-methylphenyl) 4-(4-propylcyclohexyl)benzoate is sourced from PubChem (CID 54145493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).