2-[4-[4-[[4-(4-ethenylcyclohexyl)-2,3-difluorophenoxy]methyl]phenyl]-2,3-difluorophenyl]oxirane

C29H26F4O2 — CID 88963935

IUPAC2-[4-[4-[[4-(4-ethenylcyclohexyl)-2,3-difluorophenoxy]methyl]phenyl]-2,3-difluorophenyl]oxirane
SMILESC=CC1CCC(c2ccc(OCc3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)c(F)c2F)CC1
InChIInChI=1S/C29H26F4O2/c1-2-17-3-7-19(8-4-17)22-13-14-24(29(33)27(22)31)34-15-18-5-9-20(10-6-18)21-11-12-23(25-16-35-25)28(32)26(21)30/h2,5-6,9-14,17,19,25H,1,3-4,7-8,15-16H2
InChIKeyZDAQPQLUFNEQNH-UHFFFAOYSA-N
MW482.52 g/mol
LogP8.02
Rot. Bonds7

About 2-[4-[4-[[4-(4-ethenylcyclohexyl)-2,3-difluorophenoxy]methyl]phenyl]-2,3-difluorophenyl]oxirane

2-[4-[4-[[4-(4-ethenylcyclohexyl)-2,3-difluorophenoxy]methyl]phenyl]-2,3-difluorophenyl]oxirane (PubChem CID 88963935) has the molecular formula C29H26F4O2 and a molecular weight of 482.52 g/mol. Its IUPAC name is 2-[4-[4-[[4-(4-ethenylcyclohexyl)-2,3-difluorophenoxy]methyl]phenyl]-2,3-difluorophenyl]oxirane.

Molecular Properties

Compound Name2-[4-[4-[[4-(4-ethenylcyclohexyl)-2,3-difluorophenoxy]methyl]phenyl]-2,3-difluorophenyl]oxirane
PubChem CID88963935
Molecular FormulaC29H26F4O2
Molecular Weight482.52 g/mol
Exact Mass482.19
IUPAC Name2-[4-[4-[[4-(4-ethenylcyclohexyl)-2,3-difluorophenoxy]methyl]phenyl]-2,3-difluorophenyl]oxirane
SMILESC=CC1CCC(c2ccc(OCc3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)c(F)c2F)CC1
InChIInChI=1S/C29H26F4O2/c1-2-17-3-7-19(8-4-17)22-13-14-24(29(33)27(22)31)34-15-18-5-9-20(10-6-18)21-11-12-23(25-16-35-25)28(32)26(21)30/h2,5-6,9-14,17,19,25H,1,3-4,7-8,15-16H2
InChIKeyZDAQPQLUFNEQNH-UHFFFAOYSA-N
XLogP8.02
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.52
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[[4-(4-ethenylcyclohexyl)-2,3-difluorophenoxy]methyl]phenyl]-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

1-but-3-enoxy-4-[[4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]phenyl]methoxy]-2,3-difluorobenzene
CID 89430565
1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]benzene
CID 118858832
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-prop-2-enoxybenzene
CID 163533849
2-[4-[4-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
CID 88957907
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730326
1-[4-[4-[4-[[2,3-difluoro-4-(oxiran-2-yl)phenoxy]methyl]phenyl]-2,3-difluorophenyl]phenyl]butan-1-ol
CID 89124722
[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate
CID 88964245
5-(4-ethenylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane
CID 58021231
5-ethenyl-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane
CID 126765337
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67730403
1-(4-ethenylcyclohexyl)-4-[4-[2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene
CID 77470869
5-ethenyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane
CID 67735388

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-(4-ethenylcyclohexyl)-2,3-difluorophenoxy]methyl]phenyl]-2,3-difluorophenyl]oxirane?
The IUPAC name of 2-[4-[4-[[4-(4-ethenylcyclohexyl)-2,3-difluorophenoxy]methyl]phenyl]-2,3-difluorophenyl]oxirane (CID 88963935) is 2-[4-[4-[[4-(4-ethenylcyclohexyl)-2,3-difluorophenoxy]methyl]phenyl]-2,3-difluorophenyl]oxirane.
What is the SMILES notation for 2-[4-[4-[[4-(4-ethenylcyclohexyl)-2,3-difluorophenoxy]methyl]phenyl]-2,3-difluorophenyl]oxirane?
The canonical SMILES for 2-[4-[4-[[4-(4-ethenylcyclohexyl)-2,3-difluorophenoxy]methyl]phenyl]-2,3-difluorophenyl]oxirane is C=CC1CCC(c2ccc(OCc3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)c(F)c2F)CC1.
What is the InChIKey of 2-[4-[4-[[4-(4-ethenylcyclohexyl)-2,3-difluorophenoxy]methyl]phenyl]-2,3-difluorophenyl]oxirane?
The InChIKey is ZDAQPQLUFNEQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4O2/c1-2-17-3-7-19(8-4-17)22-13-14-24(29(33)27(22)31)34-15-18-5-9-20(10-6-18)21-11-12-23(25-16-35-25)28(32)26(21)30/h2,5-6,9-14,17,19,25H,1,3-4,7-8,15-16H2.
What are the key properties of 2-[4-[4-[[4-(4-ethenylcyclohexyl)-2,3-difluorophenoxy]methyl]phenyl]-2,3-difluorophenyl]oxirane?
2-[4-[4-[[4-(4-ethenylcyclohexyl)-2,3-difluorophenoxy]methyl]phenyl]-2,3-difluorophenyl]oxirane has a molecular weight of 482.52 g/mol, XLogP of 8.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[4-(4-ethenylcyclohexyl)-2,3-difluorophenoxy]methyl]phenyl]-2,3-difluorophenyl]oxirane is sourced from PubChem (CID 88963935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).