(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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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).