[4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate

C29H32F4O3 — CID 88964012

IUPAC[4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate
SMILESCCC1CCC(c2ccc(C3CCC(OC(=O)c4ccc(C5CO5)c(F)c4F)CC3)c(F)c2F)CC1
InChIInChI=1S/C29H32F4O3/c1-2-16-3-5-17(6-4-16)20-11-12-21(26(31)25(20)30)18-7-9-19(10-8-18)36-29(34)23-14-13-22(24-15-35-24)27(32)28(23)33/h11-14,16-19,24H,2-10,15H2,1H3
InChIKeyYXWPMTWPHUAKJE-UHFFFAOYSA-N
MW504.56 g/mol
LogP7.88
Rot. Bonds6

About [4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate

[4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate (PubChem CID 88964012) has the molecular formula C29H32F4O3 and a molecular weight of 504.56 g/mol. Its IUPAC name is [4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate.

Molecular Properties

Compound Name[4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate
PubChem CID88964012
Molecular FormulaC29H32F4O3
Molecular Weight504.56 g/mol
Exact Mass504.23
IUPAC Name[4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate
SMILESCCC1CCC(c2ccc(C3CCC(OC(=O)c4ccc(C5CO5)c(F)c4F)CC3)c(F)c2F)CC1
InChIInChI=1S/C29H32F4O3/c1-2-16-3-5-17(6-4-16)20-11-12-21(26(31)25(20)30)18-7-9-19(10-8-18)36-29(34)23-14-13-22(24-15-35-24)27(32)28(23)33/h11-14,16-19,24H,2-10,15H2,1H3
InChIKeyYXWPMTWPHUAKJE-UHFFFAOYSA-N
XLogP7.88
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate
CID 88964238
2-[4-[4-[[4-(4-ethylcyclohexyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]oxirane
CID 88963986
[4-[2,3-difluoro-4-(1-hydroxypentyl)phenyl]cyclohexyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate
CID 88893831
[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate
CID 89431052
[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate
CID 89431112
[4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate
CID 89430950
[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohex-3-en-1-yl] 2,3-difluoro-4-propylbenzoate
CID 88967650
[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorobenzoate
CID 88893788
[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate
CID 89430165
[4-(4-butoxy-3-fluorophenyl)cyclohexyl] 2,3-difluoro-4-(4-propoxycyclohexyl)benzoate
CID 89430293
2-[4-[4-[2-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88963675
(3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate
CID 118858603

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate?
The IUPAC name of [4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate (CID 88964012) is [4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate.
What is the SMILES notation for [4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate?
The canonical SMILES for [4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate is CCC1CCC(c2ccc(C3CCC(OC(=O)c4ccc(C5CO5)c(F)c4F)CC3)c(F)c2F)CC1.
What is the InChIKey of [4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate?
The InChIKey is YXWPMTWPHUAKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4O3/c1-2-16-3-5-17(6-4-16)20-11-12-21(26(31)25(20)30)18-7-9-19(10-8-18)36-29(34)23-14-13-22(24-15-35-24)27(32)28(23)33/h11-14,16-19,24H,2-10,15H2,1H3.
What are the key properties of [4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate?
[4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate has a molecular weight of 504.56 g/mol, XLogP of 7.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate is sourced from PubChem (CID 88964012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).