2-[4-[(E)-4-[4-(4-but-3-enylphenyl)cyclohexyl]but-3-enyl]-2,3-difluorophenyl]oxirane

C28H32F2O — CID 88861140

IUPAC2-[4-[(E)-4-[4-(4-but-3-enylphenyl)cyclohexyl]but-3-enyl]-2,3-difluorophenyl]oxirane
SMILESC=CCCc1ccc(C2CCC(/C=C/CCc3ccc(C4CO4)c(F)c3F)CC2)cc1
InChIInChI=1S/C28H32F2O/c1-2-3-6-20-9-13-22(14-10-20)23-15-11-21(12-16-23)7-4-5-8-24-17-18-25(26-19-31-26)28(30)27(24)29/h2,4,7,9-10,13-14,17-18,21,23,26H,1,3,5-6,8,11-12,15-16,19H2/b7-4+
InChIKeySPTFGVGOIILAKD-QPJJXVBHSA-N
MW422.56 g/mol
LogP7.62
Rot. Bonds9

About 2-[4-[(E)-4-[4-(4-but-3-enylphenyl)cyclohexyl]but-3-enyl]-2,3-difluorophenyl]oxirane

2-[4-[(E)-4-[4-(4-but-3-enylphenyl)cyclohexyl]but-3-enyl]-2,3-difluorophenyl]oxirane (PubChem CID 88861140) has the molecular formula C28H32F2O and a molecular weight of 422.56 g/mol. Its IUPAC name is 2-[4-[(E)-4-[4-(4-but-3-enylphenyl)cyclohexyl]but-3-enyl]-2,3-difluorophenyl]oxirane.

Molecular Properties

Compound Name2-[4-[(E)-4-[4-(4-but-3-enylphenyl)cyclohexyl]but-3-enyl]-2,3-difluorophenyl]oxirane
PubChem CID88861140
Molecular FormulaC28H32F2O
Molecular Weight422.56 g/mol
Exact Mass422.24
IUPAC Name2-[4-[(E)-4-[4-(4-but-3-enylphenyl)cyclohexyl]but-3-enyl]-2,3-difluorophenyl]oxirane
SMILESC=CCCc1ccc(C2CCC(/C=C/CCc3ccc(C4CO4)c(F)c3F)CC2)cc1
InChIInChI=1S/C28H32F2O/c1-2-3-6-20-9-13-22(14-10-20)23-15-11-21(12-16-23)7-4-5-8-24-17-18-25(26-19-31-26)28(30)27(24)29/h2,4,7,9-10,13-14,17-18,21,23,26H,1,3,5-6,8,11-12,15-16,19H2/b7-4+
InChIKeySPTFGVGOIILAKD-QPJJXVBHSA-N
XLogP7.62
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.56
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-[(E)-4-[4-(4-but-3-enylphenyl)cyclohexyl]but-3-enyl]-2,3-difluorophenyl]oxirane 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

2-[4-[4-[4-[(E)-4-(4-ethylphenyl)but-1-enyl]cyclohexyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88861166
2-[4-[(E)-4-[4-(4-but-3-enylcyclohexyl)phenyl]but-3-enyl]-2,3-difluorophenyl]oxirane
CID 88861062
1-but-3-enyl-4-[4-[4-(4-ethoxy-2,3-difluorophenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene
CID 77417200
2-[4-[4-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]cyclohexyl]-2,3-difluorophenyl]oxirane
CID 88893963
2-[2,3-difluoro-4-[(E)-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]phenyl]oxirane
CID 88861107
1-but-3-enyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
CID 161061804
2-(4-but-3-enylphenyl)-5-(2,3-difluoro-4-methoxyphenyl)oxane
CID 58021359
1-[4-[(E)-2-[4-(4-but-3-enylphenyl)cyclohexyl]ethenyl]cyclohexyl]-4-butoxy-2,3-difluorobenzene
CID 154607293
2,3-difluoro-1-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]benzene
CID 118886222
3-but-3-enyl-7-[2-[4-(4-ethenylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene
CID 139863503
2-[4-[4-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]-2,3-difluorophenyl]cyclohexyl]cyclohexyl]-2,3-difluorophenyl]oxirane
CID 88894030
2-[4-[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]cyclohexyl]-2-fluorophenyl]oxirane
CID 88953262

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-4-[4-(4-but-3-enylphenyl)cyclohexyl]but-3-enyl]-2,3-difluorophenyl]oxirane?
The IUPAC name of 2-[4-[(E)-4-[4-(4-but-3-enylphenyl)cyclohexyl]but-3-enyl]-2,3-difluorophenyl]oxirane (CID 88861140) is 2-[4-[(E)-4-[4-(4-but-3-enylphenyl)cyclohexyl]but-3-enyl]-2,3-difluorophenyl]oxirane.
What is the SMILES notation for 2-[4-[(E)-4-[4-(4-but-3-enylphenyl)cyclohexyl]but-3-enyl]-2,3-difluorophenyl]oxirane?
The canonical SMILES for 2-[4-[(E)-4-[4-(4-but-3-enylphenyl)cyclohexyl]but-3-enyl]-2,3-difluorophenyl]oxirane is C=CCCc1ccc(C2CCC(/C=C/CCc3ccc(C4CO4)c(F)c3F)CC2)cc1.
What is the InChIKey of 2-[4-[(E)-4-[4-(4-but-3-enylphenyl)cyclohexyl]but-3-enyl]-2,3-difluorophenyl]oxirane?
The InChIKey is SPTFGVGOIILAKD-QPJJXVBHSA-N. The full InChI is InChI=1S/C28H32F2O/c1-2-3-6-20-9-13-22(14-10-20)23-15-11-21(12-16-23)7-4-5-8-24-17-18-25(26-19-31-26)28(30)27(24)29/h2,4,7,9-10,13-14,17-18,21,23,26H,1,3,5-6,8,11-12,15-16,19H2/b7-4+.
What are the key properties of 2-[4-[(E)-4-[4-(4-but-3-enylphenyl)cyclohexyl]but-3-enyl]-2,3-difluorophenyl]oxirane?
2-[4-[(E)-4-[4-(4-but-3-enylphenyl)cyclohexyl]but-3-enyl]-2,3-difluorophenyl]oxirane has a molecular weight of 422.56 g/mol, XLogP of 7.62, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-4-[4-(4-but-3-enylphenyl)cyclohexyl]but-3-enyl]-2,3-difluorophenyl]oxirane is sourced from PubChem (CID 88861140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).