[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate

C30H35F3O3 — CID 77471046

IUPAC[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate
SMILESCC=CC1CCC(c2ccc(C3CCC(OC(=O)c4ccc(OCC)cc4F)CC3)c(F)c2F)CC1
InChIInChI=1S/C30H35F3O3/c1-3-5-19-6-8-20(9-7-19)24-16-17-25(29(33)28(24)32)21-10-12-22(13-11-21)36-30(34)26-15-14-23(35-4-2)18-27(26)31/h3,5,14-22H,4,6-13H2,1-2H3
InChIKeyGMLWPKWBEFUYHU-UHFFFAOYSA-N
MW500.60 g/mol
LogP8.24
Rot. Bonds7

About [4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate

[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate (PubChem CID 77471046) has the molecular formula C30H35F3O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is [4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate.

Molecular Properties

Compound Name[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate
PubChem CID77471046
Molecular FormulaC30H35F3O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Name[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate
SMILESCC=CC1CCC(c2ccc(C3CCC(OC(=O)c4ccc(OCC)cc4F)CC3)c(F)c2F)CC1
InChIInChI=1S/C30H35F3O3/c1-3-5-19-6-8-20(9-7-19)24-16-17-25(29(33)28(24)32)21-10-12-22(13-11-21)36-30(34)26-15-14-23(35-4-2)18-27(26)31/h3,5,14-22H,4,6-13H2,1-2H3
InChIKeyGMLWPKWBEFUYHU-UHFFFAOYSA-N
XLogP8.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate 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-methoxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate
CID 89430950
1-[4-[2-(4-ethoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
CID 77471005
1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
CID 77469245
1-(4-butoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluorobenzene
CID 89430582
[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate
CID 89431112
1-[1,2-difluoro-3-(3-fluoro-4-propylphenoxy)propyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
CID 77385915
[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate
CID 89430165
[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate
CID 88964238
[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate
CID 89431052
1-[4-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]-2,3-difluorophenyl]ethanol
CID 70796406
[4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-3-fluorobenzoate
CID 143909618
[4-(4-butoxy-3-fluorophenyl)cyclohexyl] 2,3-difluoro-4-(4-propoxycyclohexyl)benzoate
CID 89430293

Frequently Asked Questions

What is the IUPAC name of [4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate?
The IUPAC name of [4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate (CID 77471046) is [4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate.
What is the SMILES notation for [4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate?
The canonical SMILES for [4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate is CC=CC1CCC(c2ccc(C3CCC(OC(=O)c4ccc(OCC)cc4F)CC3)c(F)c2F)CC1.
What is the InChIKey of [4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate?
The InChIKey is GMLWPKWBEFUYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3O3/c1-3-5-19-6-8-20(9-7-19)24-16-17-25(29(33)28(24)32)21-10-12-22(13-11-21)36-30(34)26-15-14-23(35-4-2)18-27(26)31/h3,5,14-22H,4,6-13H2,1-2H3.
What are the key properties of [4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate?
[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate has a molecular weight of 500.60 g/mol, XLogP of 8.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate is sourced from PubChem (CID 77471046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).