(4-cyano-4-ethylcyclohexyl) 4-(4-propylcyclohexyl)benzoate

C25H35NO2 — CID 615297

IUPAC(4-cyano-4-ethylcyclohexyl) 4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)OC3CCC(C#N)(CC)CC3)cc2)CC1
InChIInChI=1S/C25H35NO2/c1-3-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)24(27)28-23-14-16-25(4-2,18-26)17-15-23/h10-13,19-20,23H,3-9,14-17H2,1-2H3
InChIKeyICYZDXHDGGZMJR-UHFFFAOYSA-N
MW381.56 g/mol
LogP6.78
Rot. Bonds6

About (4-cyano-4-ethylcyclohexyl) 4-(4-propylcyclohexyl)benzoate

(4-cyano-4-ethylcyclohexyl) 4-(4-propylcyclohexyl)benzoate (PubChem CID 615297) has the molecular formula C25H35NO2 and a molecular weight of 381.56 g/mol. Its IUPAC name is (4-cyano-4-ethylcyclohexyl) 4-(4-propylcyclohexyl)benzoate.

Molecular Properties

Compound Name(4-cyano-4-ethylcyclohexyl) 4-(4-propylcyclohexyl)benzoate
PubChem CID615297
Molecular FormulaC25H35NO2
Molecular Weight381.56 g/mol
Exact Mass381.27
IUPAC Name(4-cyano-4-ethylcyclohexyl) 4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)OC3CCC(C#N)(CC)CC3)cc2)CC1
InChIInChI=1S/C25H35NO2/c1-3-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)24(27)28-23-14-16-25(4-2,18-26)17-15-23/h10-13,19-20,23H,3-9,14-17H2,1-2H3
InChIKeyICYZDXHDGGZMJR-UHFFFAOYSA-N
XLogP6.78
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
CID 3085888
(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
CID 23334882
1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile
CID 18643204
(4-cyano-4-propylcyclohexyl) 4-methoxybenzoate
CID 19819438
(4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698956
[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 90180118
(4-cyano-4-hexylcyclohexyl) 4-butoxybenzoate
CID 19819454
(4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
CID 23334748
(4-cyano-4-heptylcyclohexyl) 4-pentylbenzoate
CID 19819361
(4-cyano-4-propylcyclohexyl) 4-pentylbenzoate
CID 19819440
1-ethyl-4-propylcyclohexane-1-carbonitrile
CID 65425800
(2-cyano-4-methylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 54145493

Frequently Asked Questions

What is the IUPAC name of (4-cyano-4-ethylcyclohexyl) 4-(4-propylcyclohexyl)benzoate?
The IUPAC name of (4-cyano-4-ethylcyclohexyl) 4-(4-propylcyclohexyl)benzoate (CID 615297) is (4-cyano-4-ethylcyclohexyl) 4-(4-propylcyclohexyl)benzoate.
What is the SMILES notation for (4-cyano-4-ethylcyclohexyl) 4-(4-propylcyclohexyl)benzoate?
The canonical SMILES for (4-cyano-4-ethylcyclohexyl) 4-(4-propylcyclohexyl)benzoate is CCCC1CCC(c2ccc(C(=O)OC3CCC(C#N)(CC)CC3)cc2)CC1.
What is the InChIKey of (4-cyano-4-ethylcyclohexyl) 4-(4-propylcyclohexyl)benzoate?
The InChIKey is ICYZDXHDGGZMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO2/c1-3-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)24(27)28-23-14-16-25(4-2,18-26)17-15-23/h10-13,19-20,23H,3-9,14-17H2,1-2H3.
What are the key properties of (4-cyano-4-ethylcyclohexyl) 4-(4-propylcyclohexyl)benzoate?
(4-cyano-4-ethylcyclohexyl) 4-(4-propylcyclohexyl)benzoate has a molecular weight of 381.56 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-4-ethylcyclohexyl) 4-(4-propylcyclohexyl)benzoate is sourced from PubChem (CID 615297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).