(4-ethenylcyclohexyl) 4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]cyclohex-3-ene-1-carboxylate

C23H26F4O3 — CID 20576329

IUPAC(4-ethenylcyclohexyl) 4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]cyclohex-3-ene-1-carboxylate
SMILESC=CC1CCC(OC(=O)C2CC=C(OC(F)(F)c3ccc(C)c(F)c3F)CC2)CC1
InChIInChI=1S/C23H26F4O3/c1-3-15-5-9-17(10-6-15)29-22(28)16-7-11-18(12-8-16)30-23(26,27)19-13-4-14(2)20(24)21(19)25/h3-4,11,13,15-17H,1,5-10,12H2,2H3
InChIKeyRHCFHBGAWDNPLN-UHFFFAOYSA-N
MW426.45 g/mol
LogP6.31
Rot. Bonds6

About (4-ethenylcyclohexyl) 4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]cyclohex-3-ene-1-carboxylate

(4-ethenylcyclohexyl) 4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]cyclohex-3-ene-1-carboxylate (PubChem CID 20576329) has the molecular formula C23H26F4O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is (4-ethenylcyclohexyl) 4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(4-ethenylcyclohexyl) 4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]cyclohex-3-ene-1-carboxylate
PubChem CID20576329
Molecular FormulaC23H26F4O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name(4-ethenylcyclohexyl) 4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]cyclohex-3-ene-1-carboxylate
SMILESC=CC1CCC(OC(=O)C2CC=C(OC(F)(F)c3ccc(C)c(F)c3F)CC2)CC1
InChIInChI=1S/C23H26F4O3/c1-3-15-5-9-17(10-6-15)29-22(28)16-7-11-18(12-8-16)30-23(26,27)19-13-4-14(2)20(24)21(19)25/h3-4,11,13,15-17H,1,5-10,12H2,2H3
InChIKeyRHCFHBGAWDNPLN-UHFFFAOYSA-N
XLogP6.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.45
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-ethenylcyclohexyl) 4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]cyclohex-3-ene-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-ethenylcyclohexyl) 4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (4-ethenylcyclohexyl) 4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]cyclohex-3-ene-1-carboxylate (CID 20576329) is (4-ethenylcyclohexyl) 4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (4-ethenylcyclohexyl) 4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (4-ethenylcyclohexyl) 4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]cyclohex-3-ene-1-carboxylate is C=CC1CCC(OC(=O)C2CC=C(OC(F)(F)c3ccc(C)c(F)c3F)CC2)CC1.
What is the InChIKey of (4-ethenylcyclohexyl) 4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]cyclohex-3-ene-1-carboxylate?
The InChIKey is RHCFHBGAWDNPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4O3/c1-3-15-5-9-17(10-6-15)29-22(28)16-7-11-18(12-8-16)30-23(26,27)19-13-4-14(2)20(24)21(19)25/h3-4,11,13,15-17H,1,5-10,12H2,2H3.
What are the key properties of (4-ethenylcyclohexyl) 4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]cyclohex-3-ene-1-carboxylate?
(4-ethenylcyclohexyl) 4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]cyclohex-3-ene-1-carboxylate has a molecular weight of 426.45 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylcyclohexyl) 4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 20576329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).