2-[4-[[4-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]cyclohexyl]methoxy]-3-fluorophenyl]oxirane

C30H35F3O2 — CID 88964237

IUPAC2-[4-[[4-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]cyclohexyl]methoxy]-3-fluorophenyl]oxirane
SMILESC/C=C/C1CCC(c2ccc(C3CCC(COc4ccc(C5CO5)cc4F)CC3)c(F)c2F)CC1
InChIInChI=1S/C30H35F3O2/c1-2-3-19-4-8-21(9-5-19)24-13-14-25(30(33)29(24)32)22-10-6-20(7-11-22)17-34-27-15-12-23(16-26(27)31)28-18-35-28/h2-3,12-16,19-22,28H,4-11,17-18H2,1H3/b3-2+
InChIKeyPCCUOFQHTYAVNO-NSCUHMNNSA-N
MW484.60 g/mol
LogP8.38
Rot. Bonds7

About 2-[4-[[4-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]cyclohexyl]methoxy]-3-fluorophenyl]oxirane

2-[4-[[4-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]cyclohexyl]methoxy]-3-fluorophenyl]oxirane (PubChem CID 88964237) has the molecular formula C30H35F3O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[4-[[4-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]cyclohexyl]methoxy]-3-fluorophenyl]oxirane.

Molecular Properties

Compound Name2-[4-[[4-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]cyclohexyl]methoxy]-3-fluorophenyl]oxirane
PubChem CID88964237
Molecular FormulaC30H35F3O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Name2-[4-[[4-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]cyclohexyl]methoxy]-3-fluorophenyl]oxirane
SMILESC/C=C/C1CCC(c2ccc(C3CCC(COc4ccc(C5CO5)cc4F)CC3)c(F)c2F)CC1
InChIInChI=1S/C30H35F3O2/c1-2-3-19-4-8-21(9-5-19)24-13-14-25(30(33)29(24)32)22-10-6-20(7-11-22)17-34-27-15-12-23(16-26(27)31)28-18-35-28/h2-3,12-16,19-22,28H,4-11,17-18H2,1H3/b3-2+
InChIKeyPCCUOFQHTYAVNO-NSCUHMNNSA-N
XLogP8.38
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 58.38
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-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]cyclohexyl]methoxy]-3-fluorophenyl]oxirane with MolForge

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Related Compounds

1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
CID 77469245
2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenoxy]methyl]cyclohexyl]-3-fluorophenyl]oxirane
CID 89124670
1-[4-[2,3-difluoro-4-[4-[[2-fluoro-4-(oxiran-2-yl)phenoxy]methyl]cyclohexyl]phenyl]cyclohexyl]butan-1-ol
CID 88964222
2-[4-[4-[[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexyl]-2-fluorophenyl]oxirane
CID 89124555
2-[4-[4-[[4-(4-ethylcyclohexyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]oxirane
CID 88963986
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane
CID 91556430
1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]methoxy]benzene
CID 89429785
2,3-difluoro-1-methoxy-4-(4-prop-1-enylcyclohexyl)benzene
CID 69087569
1-[2-[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene
CID 77470994
2-[4-[4-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
CID 88967541
5-(4-ethoxy-2,3-difluorophenyl)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
CID 58021249
2,3-difluoro-1-methoxy-4-(4-prop-1-enylcyclohexyl)benzene;methane
CID 158097848

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]cyclohexyl]methoxy]-3-fluorophenyl]oxirane?
The IUPAC name of 2-[4-[[4-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]cyclohexyl]methoxy]-3-fluorophenyl]oxirane (CID 88964237) is 2-[4-[[4-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]cyclohexyl]methoxy]-3-fluorophenyl]oxirane.
What is the SMILES notation for 2-[4-[[4-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]cyclohexyl]methoxy]-3-fluorophenyl]oxirane?
The canonical SMILES for 2-[4-[[4-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]cyclohexyl]methoxy]-3-fluorophenyl]oxirane is C/C=C/C1CCC(c2ccc(C3CCC(COc4ccc(C5CO5)cc4F)CC3)c(F)c2F)CC1.
What is the InChIKey of 2-[4-[[4-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]cyclohexyl]methoxy]-3-fluorophenyl]oxirane?
The InChIKey is PCCUOFQHTYAVNO-NSCUHMNNSA-N. The full InChI is InChI=1S/C30H35F3O2/c1-2-3-19-4-8-21(9-5-19)24-13-14-25(30(33)29(24)32)22-10-6-20(7-11-22)17-34-27-15-12-23(16-26(27)31)28-18-35-28/h2-3,12-16,19-22,28H,4-11,17-18H2,1H3/b3-2+.
What are the key properties of 2-[4-[[4-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]cyclohexyl]methoxy]-3-fluorophenyl]oxirane?
2-[4-[[4-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]cyclohexyl]methoxy]-3-fluorophenyl]oxirane has a molecular weight of 484.60 g/mol, XLogP of 8.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]cyclohexyl]methoxy]-3-fluorophenyl]oxirane is sourced from PubChem (CID 88964237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).