(1-ethylcyclohexyl)methyl 1-(4-cyano-3,5-difluorophenyl)cyclohexane-1-carboxylate

C23H29F2NO2 — CID 57072040

IUPAC(1-ethylcyclohexyl)methyl 1-(4-cyano-3,5-difluorophenyl)cyclohexane-1-carboxylate
SMILESCCC1(COC(=O)C2(c3cc(F)c(C#N)c(F)c3)CCCCC2)CCCCC1
InChIInChI=1S/C23H29F2NO2/c1-2-22(9-5-3-6-10-22)16-28-21(27)23(11-7-4-8-12-23)17-13-19(24)18(15-26)20(25)14-17/h13-14H,2-12,16H2,1H3
InChIKeyWIYMTEBKZNXSJM-UHFFFAOYSA-N
MW389.49 g/mol
LogP5.94
Rot. Bonds5

About (1-ethylcyclohexyl)methyl 1-(4-cyano-3,5-difluorophenyl)cyclohexane-1-carboxylate

(1-ethylcyclohexyl)methyl 1-(4-cyano-3,5-difluorophenyl)cyclohexane-1-carboxylate (PubChem CID 57072040) has the molecular formula C23H29F2NO2 and a molecular weight of 389.49 g/mol. Its IUPAC name is (1-ethylcyclohexyl)methyl 1-(4-cyano-3,5-difluorophenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclohexyl)methyl 1-(4-cyano-3,5-difluorophenyl)cyclohexane-1-carboxylate
PubChem CID57072040
Molecular FormulaC23H29F2NO2
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name(1-ethylcyclohexyl)methyl 1-(4-cyano-3,5-difluorophenyl)cyclohexane-1-carboxylate
SMILESCCC1(COC(=O)C2(c3cc(F)c(C#N)c(F)c3)CCCCC2)CCCCC1
InChIInChI=1S/C23H29F2NO2/c1-2-22(9-5-3-6-10-22)16-28-21(27)23(11-7-4-8-12-23)17-13-19(24)18(15-26)20(25)14-17/h13-14H,2-12,16H2,1H3
InChIKeyWIYMTEBKZNXSJM-UHFFFAOYSA-N
XLogP5.94
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.49
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-pentylcyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate
CID 57297999
(1-propoxycyclohexyl)methyl 1-(4-cyano-3-fluorophenyl)cyclohexane-1-carboxylate
CID 57052330
2-(1-propylcyclohexyl)ethyl 1-(4-cyanophenyl)cyclohexane-1-carboxylate
CID 57125111
1-(4-cyano-3,5-difluorophenyl)-4-propylcyclohexane-1-carboxylic acid
CID 57255479
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975
methyl 1-(4-cyano-3-fluorophenyl)cyclopropane-1-carboxylate
CID 58915196
[2-(3-cyanoanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866415
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 42980138
1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117393695
[1-[(3-amino-2-cyanophenoxy)methyl]cyclohexyl]methyl acetate
CID 66746462
(4-cyanophenyl)methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 3344195
ethyl 5-chloro-2-cyano-3-fluorobenzoate
CID 134650913

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohexyl)methyl 1-(4-cyano-3,5-difluorophenyl)cyclohexane-1-carboxylate?
The IUPAC name of (1-ethylcyclohexyl)methyl 1-(4-cyano-3,5-difluorophenyl)cyclohexane-1-carboxylate (CID 57072040) is (1-ethylcyclohexyl)methyl 1-(4-cyano-3,5-difluorophenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (1-ethylcyclohexyl)methyl 1-(4-cyano-3,5-difluorophenyl)cyclohexane-1-carboxylate?
The canonical SMILES for (1-ethylcyclohexyl)methyl 1-(4-cyano-3,5-difluorophenyl)cyclohexane-1-carboxylate is CCC1(COC(=O)C2(c3cc(F)c(C#N)c(F)c3)CCCCC2)CCCCC1.
What is the InChIKey of (1-ethylcyclohexyl)methyl 1-(4-cyano-3,5-difluorophenyl)cyclohexane-1-carboxylate?
The InChIKey is WIYMTEBKZNXSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2NO2/c1-2-22(9-5-3-6-10-22)16-28-21(27)23(11-7-4-8-12-23)17-13-19(24)18(15-26)20(25)14-17/h13-14H,2-12,16H2,1H3.
What are the key properties of (1-ethylcyclohexyl)methyl 1-(4-cyano-3,5-difluorophenyl)cyclohexane-1-carboxylate?
(1-ethylcyclohexyl)methyl 1-(4-cyano-3,5-difluorophenyl)cyclohexane-1-carboxylate has a molecular weight of 389.49 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl)methyl 1-(4-cyano-3,5-difluorophenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 57072040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).