1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]ethanol

C28H23F5O2 — CID 88967531

IUPAC1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]ethanol
SMILESCC(O)c1ccc(C2CC=C(c3ccc(-c4ccc(C5CO5)c(F)c4F)c(F)c3)CC2)c(F)c1F
InChIInChI=1S/C28H23F5O2/c1-14(34)18-8-9-19(26(31)25(18)30)16-4-2-15(3-5-16)17-6-7-20(23(29)12-17)21-10-11-22(24-13-35-24)28(33)27(21)32/h2,6-12,14,16,24,34H,3-5,13H2,1H3
InChIKeyWMLVKEMGMSUPSB-UHFFFAOYSA-N
MW486.48 g/mol
LogP7.52
Rot. Bonds5

About 1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]ethanol

1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]ethanol (PubChem CID 88967531) has the molecular formula C28H23F5O2 and a molecular weight of 486.48 g/mol. Its IUPAC name is 1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]ethanol.

Molecular Properties

Compound Name1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]ethanol
PubChem CID88967531
Molecular FormulaC28H23F5O2
Molecular Weight486.48 g/mol
Exact Mass486.16
IUPAC Name1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]ethanol
SMILESCC(O)c1ccc(C2CC=C(c3ccc(-c4ccc(C5CO5)c(F)c4F)c(F)c3)CC2)c(F)c1F
InChIInChI=1S/C28H23F5O2/c1-14(34)18-8-9-19(26(31)25(18)30)16-4-2-15(3-5-16)17-6-7-20(23(29)12-17)21-10-11-22(24-13-35-24)28(33)27(21)32/h2,6-12,14,16,24,34H,3-5,13H2,1H3
InChIKeyWMLVKEMGMSUPSB-UHFFFAOYSA-N
XLogP7.52
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.48
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]hexan-1-ol
CID 88857796
[2,3-difluoro-4-(1-hydroxyethyl)phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]cyclohex-3-ene-1-carboxylate
CID 88967718
1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]ethanol
CID 88967683
2-[4-[4-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
CID 88967719
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
[4-[2,3-difluoro-4-(1-hydroxypentyl)phenyl]cyclohexyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate
CID 88893831
(4-ethoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate
CID 88857198
1-[4-[[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]propan-1-ol
CID 88857313
1-[4-[4-[4-[[2,3-difluoro-4-(oxiran-2-yl)phenyl]methoxy]-2-fluorophenyl]cyclohexyl]-2,3-difluorophenyl]ethanol
CID 88967669
2-[4-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88571641
2,3-difluoro-1-(4-propylcyclohex-3-en-1-yl)-4-(3,4,5-trifluorophenyl)benzene
CID 118593532
2-[4-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-(3-methylcyclobutyl)oxane
CID 166704296

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]ethanol?
The IUPAC name of 1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]ethanol (CID 88967531) is 1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]ethanol.
What is the SMILES notation for 1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]ethanol?
The canonical SMILES for 1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]ethanol is CC(O)c1ccc(C2CC=C(c3ccc(-c4ccc(C5CO5)c(F)c4F)c(F)c3)CC2)c(F)c1F.
What is the InChIKey of 1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]ethanol?
The InChIKey is WMLVKEMGMSUPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F5O2/c1-14(34)18-8-9-19(26(31)25(18)30)16-4-2-15(3-5-16)17-6-7-20(23(29)12-17)21-10-11-22(24-13-35-24)28(33)27(21)32/h2,6-12,14,16,24,34H,3-5,13H2,1H3.
What are the key properties of 1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]ethanol?
1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]ethanol has a molecular weight of 486.48 g/mol, XLogP of 7.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]ethanol is sourced from PubChem (CID 88967531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).