2-(1-propylcyclohexyl)ethyl 1-(4-cyanophenyl)cyclohexane-1-carboxylate

C25H35NO2 — CID 57125111

IUPAC2-(1-propylcyclohexyl)ethyl 1-(4-cyanophenyl)cyclohexane-1-carboxylate
SMILESCCCC1(CCOC(=O)C2(c3ccc(C#N)cc3)CCCCC2)CCCCC1
InChIInChI=1S/C25H35NO2/c1-2-13-24(14-5-3-6-15-24)18-19-28-23(27)25(16-7-4-8-17-25)22-11-9-21(20-26)10-12-22/h9-12H,2-8,13-19H2,1H3
InChIKeyZRSYCWDRAVLHCO-UHFFFAOYSA-N
MW381.56 g/mol
LogP6.44
Rot. Bonds7

About 2-(1-propylcyclohexyl)ethyl 1-(4-cyanophenyl)cyclohexane-1-carboxylate

2-(1-propylcyclohexyl)ethyl 1-(4-cyanophenyl)cyclohexane-1-carboxylate (PubChem CID 57125111) has the molecular formula C25H35NO2 and a molecular weight of 381.56 g/mol. Its IUPAC name is 2-(1-propylcyclohexyl)ethyl 1-(4-cyanophenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-(1-propylcyclohexyl)ethyl 1-(4-cyanophenyl)cyclohexane-1-carboxylate
PubChem CID57125111
Molecular FormulaC25H35NO2
Molecular Weight381.56 g/mol
Exact Mass381.27
IUPAC Name2-(1-propylcyclohexyl)ethyl 1-(4-cyanophenyl)cyclohexane-1-carboxylate
SMILESCCCC1(CCOC(=O)C2(c3ccc(C#N)cc3)CCCCC2)CCCCC1
InChIInChI=1S/C25H35NO2/c1-2-13-24(14-5-3-6-15-24)18-19-28-23(27)25(16-7-4-8-17-25)22-11-9-21(20-26)10-12-22/h9-12H,2-8,13-19H2,1H3
InChIKeyZRSYCWDRAVLHCO-UHFFFAOYSA-N
XLogP6.44
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-cyanophenyl)methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 3344195
butyl 1-(2-chloro-5-cyanophenyl)cyclopentane-1-carboxylate
CID 134365512
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975
butyl 1-phenylcyclobutane-1-carboxylate
CID 112724955
ethyl 1-(4-iodophenyl)cyclopentane-1-carboxylate
CID 142504179
(1-propoxycyclohexyl)methyl 1-(4-cyano-3-fluorophenyl)cyclohexane-1-carboxylate
CID 57052330
(1-ethylcyclohexyl)methyl 1-(4-cyano-3,5-difluorophenyl)cyclohexane-1-carboxylate
CID 57072040
ethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate
CID 71404430
butyl 1-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 112725171
(1-pentylcyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate
CID 57297999
2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]ethyl acetate
CID 174843811
2-methylpropyl 1-(4-bromophenyl)cyclohexane-1-carboxylate
CID 146572236

Frequently Asked Questions

What is the IUPAC name of 2-(1-propylcyclohexyl)ethyl 1-(4-cyanophenyl)cyclohexane-1-carboxylate?
The IUPAC name of 2-(1-propylcyclohexyl)ethyl 1-(4-cyanophenyl)cyclohexane-1-carboxylate (CID 57125111) is 2-(1-propylcyclohexyl)ethyl 1-(4-cyanophenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 2-(1-propylcyclohexyl)ethyl 1-(4-cyanophenyl)cyclohexane-1-carboxylate?
The canonical SMILES for 2-(1-propylcyclohexyl)ethyl 1-(4-cyanophenyl)cyclohexane-1-carboxylate is CCCC1(CCOC(=O)C2(c3ccc(C#N)cc3)CCCCC2)CCCCC1.
What is the InChIKey of 2-(1-propylcyclohexyl)ethyl 1-(4-cyanophenyl)cyclohexane-1-carboxylate?
The InChIKey is ZRSYCWDRAVLHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO2/c1-2-13-24(14-5-3-6-15-24)18-19-28-23(27)25(16-7-4-8-17-25)22-11-9-21(20-26)10-12-22/h9-12H,2-8,13-19H2,1H3.
What are the key properties of 2-(1-propylcyclohexyl)ethyl 1-(4-cyanophenyl)cyclohexane-1-carboxylate?
2-(1-propylcyclohexyl)ethyl 1-(4-cyanophenyl)cyclohexane-1-carboxylate has a molecular weight of 381.56 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propylcyclohexyl)ethyl 1-(4-cyanophenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 57125111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).