2-[4-[4-[2-[4-(4-ethylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2-fluorophenyl]oxirane

C30H35F3O — CID 88963853

IUPAC2-[4-[4-[2-[4-(4-ethylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2-fluorophenyl]oxirane
SMILESCCC1CC=C(c2ccc(CCC3CCC(c4ccc(C5CO5)c(F)c4)CC3)c(F)c2F)CC1
InChIInChI=1S/C30H35F3O/c1-2-19-3-10-22(11-4-19)25-15-13-23(29(32)30(25)33)12-7-20-5-8-21(9-6-20)24-14-16-26(27(31)17-24)28-18-34-28/h10,13-17,19-21,28H,2-9,11-12,18H2,1H3
InChIKeyDIBHRSZTHWHLMS-UHFFFAOYSA-N
MW468.60 g/mol
LogP8.68
Rot. Bonds7

About 2-[4-[4-[2-[4-(4-ethylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2-fluorophenyl]oxirane

2-[4-[4-[2-[4-(4-ethylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2-fluorophenyl]oxirane (PubChem CID 88963853) has the molecular formula C30H35F3O and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[4-[4-[2-[4-(4-ethylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2-fluorophenyl]oxirane.

Molecular Properties

Compound Name2-[4-[4-[2-[4-(4-ethylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2-fluorophenyl]oxirane
PubChem CID88963853
Molecular FormulaC30H35F3O
Molecular Weight468.60 g/mol
Exact Mass468.26
IUPAC Name2-[4-[4-[2-[4-(4-ethylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2-fluorophenyl]oxirane
SMILESCCC1CC=C(c2ccc(CCC3CCC(c4ccc(C5CO5)c(F)c4)CC3)c(F)c2F)CC1
InChIInChI=1S/C30H35F3O/c1-2-19-3-10-22(11-4-19)25-15-13-23(29(32)30(25)33)12-7-20-5-8-21(9-6-20)24-14-16-26(27(31)17-24)28-18-34-28/h10,13-17,19-21,28H,2-9,11-12,18H2,1H3
InChIKeyDIBHRSZTHWHLMS-UHFFFAOYSA-N
XLogP8.68
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[2-[4-(4-ethylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2-fluorophenyl]oxirane with MolForge

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Related Compounds

2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]ethyl]cyclohexyl]-3-fluorophenyl]oxirane
CID 89124759
1-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]phenyl]butan-1-ol
CID 88997587
1-[2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propoxycyclohexen-1-yl)benzene
CID 89430015
2-[4-[4-[[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
CID 88857341
2-[4-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]cyclohexyl]-2,3-difluorophenyl]oxirane
CID 88894034
2-[4-[2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl]ethyl]-3-fluorophenyl]oxirane
CID 88964043
2-[3-chloro-2-fluoro-4-[4-[[4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexen-1-yl]phenyl]oxirane
CID 89077064
1-[4-[4-[2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]ethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene
CID 58453582
1-[4-[4-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]butan-1-ol
CID 88893864
2-[4-[4-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
CID 88967552
2-[4-(4-butyl-2,3-difluorophenyl)-3-fluorophenyl]-5-ethyloxane
CID 126764712
2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane
CID 126764455

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[4-(4-ethylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2-fluorophenyl]oxirane?
The IUPAC name of 2-[4-[4-[2-[4-(4-ethylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2-fluorophenyl]oxirane (CID 88963853) is 2-[4-[4-[2-[4-(4-ethylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2-fluorophenyl]oxirane.
What is the SMILES notation for 2-[4-[4-[2-[4-(4-ethylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2-fluorophenyl]oxirane?
The canonical SMILES for 2-[4-[4-[2-[4-(4-ethylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2-fluorophenyl]oxirane is CCC1CC=C(c2ccc(CCC3CCC(c4ccc(C5CO5)c(F)c4)CC3)c(F)c2F)CC1.
What is the InChIKey of 2-[4-[4-[2-[4-(4-ethylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2-fluorophenyl]oxirane?
The InChIKey is DIBHRSZTHWHLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3O/c1-2-19-3-10-22(11-4-19)25-15-13-23(29(32)30(25)33)12-7-20-5-8-21(9-6-20)24-14-16-26(27(31)17-24)28-18-34-28/h10,13-17,19-21,28H,2-9,11-12,18H2,1H3.
What are the key properties of 2-[4-[4-[2-[4-(4-ethylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2-fluorophenyl]oxirane?
2-[4-[4-[2-[4-(4-ethylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2-fluorophenyl]oxirane has a molecular weight of 468.60 g/mol, XLogP of 8.68, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[4-(4-ethylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2-fluorophenyl]oxirane is sourced from PubChem (CID 88963853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).