[4-[4-(2,2,2-trifluoroacetyl)oxycyclohexyl]cyclohexyl] 4-(4-ethylcyclohexyl)benzoate

C29H39F3O4 — CID 20615100

IUPAC[4-[4-(2,2,2-trifluoroacetyl)oxycyclohexyl]cyclohexyl] 4-(4-ethylcyclohexyl)benzoate
SMILESCCC1CCC(c2ccc(C(=O)OC3CCC(C4CCC(OC(=O)C(F)(F)F)CC4)CC3)cc2)CC1
InChIInChI=1S/C29H39F3O4/c1-2-19-3-5-20(6-4-19)21-7-9-24(10-8-21)27(33)35-25-15-11-22(12-16-25)23-13-17-26(18-14-23)36-28(34)29(30,31)32/h7-10,19-20,22-23,25-26H,2-6,11-18H2,1H3
InChIKeyJVNXXRVXEMTTPV-UHFFFAOYSA-N
MW508.62 g/mol
LogP7.75
Rot. Bonds6

About [4-[4-(2,2,2-trifluoroacetyl)oxycyclohexyl]cyclohexyl] 4-(4-ethylcyclohexyl)benzoate

[4-[4-(2,2,2-trifluoroacetyl)oxycyclohexyl]cyclohexyl] 4-(4-ethylcyclohexyl)benzoate (PubChem CID 20615100) has the molecular formula C29H39F3O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is [4-[4-(2,2,2-trifluoroacetyl)oxycyclohexyl]cyclohexyl] 4-(4-ethylcyclohexyl)benzoate.

Molecular Properties

Compound Name[4-[4-(2,2,2-trifluoroacetyl)oxycyclohexyl]cyclohexyl] 4-(4-ethylcyclohexyl)benzoate
PubChem CID20615100
Molecular FormulaC29H39F3O4
Molecular Weight508.62 g/mol
Exact Mass508.28
IUPAC Name[4-[4-(2,2,2-trifluoroacetyl)oxycyclohexyl]cyclohexyl] 4-(4-ethylcyclohexyl)benzoate
SMILESCCC1CCC(c2ccc(C(=O)OC3CCC(C4CCC(OC(=O)C(F)(F)F)CC4)CC3)cc2)CC1
InChIInChI=1S/C29H39F3O4/c1-2-19-3-5-20(6-4-19)21-7-9-24(10-8-21)27(33)35-25-15-11-22(12-16-25)23-13-17-26(18-14-23)36-28(34)29(30,31)32/h7-10,19-20,22-23,25-26H,2-6,11-18H2,1H3
InChIKeyJVNXXRVXEMTTPV-UHFFFAOYSA-N
XLogP7.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,2,2-trifluoroacetyl)oxycyclohexyl]cyclohexyl] 4-(4-ethylcyclohexyl)benzoate?
The IUPAC name of [4-[4-(2,2,2-trifluoroacetyl)oxycyclohexyl]cyclohexyl] 4-(4-ethylcyclohexyl)benzoate (CID 20615100) is [4-[4-(2,2,2-trifluoroacetyl)oxycyclohexyl]cyclohexyl] 4-(4-ethylcyclohexyl)benzoate.
What is the SMILES notation for [4-[4-(2,2,2-trifluoroacetyl)oxycyclohexyl]cyclohexyl] 4-(4-ethylcyclohexyl)benzoate?
The canonical SMILES for [4-[4-(2,2,2-trifluoroacetyl)oxycyclohexyl]cyclohexyl] 4-(4-ethylcyclohexyl)benzoate is CCC1CCC(c2ccc(C(=O)OC3CCC(C4CCC(OC(=O)C(F)(F)F)CC4)CC3)cc2)CC1.
What is the InChIKey of [4-[4-(2,2,2-trifluoroacetyl)oxycyclohexyl]cyclohexyl] 4-(4-ethylcyclohexyl)benzoate?
The InChIKey is JVNXXRVXEMTTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3O4/c1-2-19-3-5-20(6-4-19)21-7-9-24(10-8-21)27(33)35-25-15-11-22(12-16-25)23-13-17-26(18-14-23)36-28(34)29(30,31)32/h7-10,19-20,22-23,25-26H,2-6,11-18H2,1H3.
What are the key properties of [4-[4-(2,2,2-trifluoroacetyl)oxycyclohexyl]cyclohexyl] 4-(4-ethylcyclohexyl)benzoate?
[4-[4-(2,2,2-trifluoroacetyl)oxycyclohexyl]cyclohexyl] 4-(4-ethylcyclohexyl)benzoate has a molecular weight of 508.62 g/mol, XLogP of 7.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,2,2-trifluoroacetyl)oxycyclohexyl]cyclohexyl] 4-(4-ethylcyclohexyl)benzoate is sourced from PubChem (CID 20615100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).