2-[4-[4-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane

C29H32F4O2 — CID 88957907

IUPAC2-[4-[4-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
SMILESC=CC1CCC(C2CCC(COc3ccc(-c4ccc(C5CO5)c(F)c4F)c(F)c3F)CC2)CC1
InChIInChI=1S/C29H32F4O2/c1-2-17-3-7-19(8-4-17)20-9-5-18(6-10-20)15-34-24-14-13-22(27(31)29(24)33)21-11-12-23(25-16-35-25)28(32)26(21)30/h2,11-14,17-20,25H,1,3-10,15-16H2
InChIKeyPXPRJVHTYYZVAT-UHFFFAOYSA-N
MW488.57 g/mol
LogP8.16
Rot. Bonds7

About 2-[4-[4-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane

2-[4-[4-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane (PubChem CID 88957907) has the molecular formula C29H32F4O2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-[4-[4-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane.

Molecular Properties

Compound Name2-[4-[4-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
PubChem CID88957907
Molecular FormulaC29H32F4O2
Molecular Weight488.57 g/mol
Exact Mass488.23
IUPAC Name2-[4-[4-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
SMILESC=CC1CCC(C2CCC(COc3ccc(-c4ccc(C5CO5)c(F)c4F)c(F)c3F)CC2)CC1
InChIInChI=1S/C29H32F4O2/c1-2-17-3-7-19(8-4-17)20-9-5-18(6-10-20)15-34-24-14-13-22(27(31)29(24)33)21-11-12-23(25-16-35-25)28(32)26(21)30/h2,11-14,17-20,25H,1,3-10,15-16H2
InChIKeyPXPRJVHTYYZVAT-UHFFFAOYSA-N
XLogP8.16
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 58.16
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)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane with MolForge

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Related Compounds

2-[4-[4-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
CID 88967541
2-[2,3-difluoro-4-[[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]methoxy]phenyl]oxirane
CID 89276327
5-(4-ethenylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane
CID 58021231
2-[4-[4-[[4-(4-ethenylcyclohexyl)-2,3-difluorophenoxy]methyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88963935
2-[4-[4-[[4-(4-ethylcyclohexyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]oxirane
CID 88963986
1-[(4-ethenylcyclohexyl)methoxy]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene
CID 90161464
2-chloro-1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-3-fluoro-4-methoxybenzene
CID 89305817
1-[2,3-difluoro-4-[[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]cyclohexyl]methoxy]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 123582107
5-(4-ethenylcyclohexyl)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021262
5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021165
5-(4-butoxy-2,3-difluorophenyl)-2-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]oxane
CID 154607221
2-(4-ethenylcyclohexyl)-5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane
CID 58535498

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane?
The IUPAC name of 2-[4-[4-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane (CID 88957907) is 2-[4-[4-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane.
What is the SMILES notation for 2-[4-[4-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane?
The canonical SMILES for 2-[4-[4-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane is C=CC1CCC(C2CCC(COc3ccc(-c4ccc(C5CO5)c(F)c4F)c(F)c3F)CC2)CC1.
What is the InChIKey of 2-[4-[4-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane?
The InChIKey is PXPRJVHTYYZVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4O2/c1-2-17-3-7-19(8-4-17)20-9-5-18(6-10-20)15-34-24-14-13-22(27(31)29(24)33)21-11-12-23(25-16-35-25)28(32)26(21)30/h2,11-14,17-20,25H,1,3-10,15-16H2.
What are the key properties of 2-[4-[4-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane?
2-[4-[4-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane has a molecular weight of 488.57 g/mol, XLogP of 8.16, 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)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane is sourced from PubChem (CID 88957907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).