1-[4-[2,3-difluoro-4-[4-[2-[2-fluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]ethanol

C30H25F3O2 — CID 89124581

IUPAC1-[4-[2,3-difluoro-4-[4-[2-[2-fluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]ethanol
SMILESCC(O)c1ccc(-c2ccc(-c3ccc(CCc4ccc(C5CO5)cc4F)cc3)c(F)c2F)cc1
InChIInChI=1S/C30H25F3O2/c1-18(34)20-8-10-22(11-9-20)26-15-14-25(29(32)30(26)33)21-5-2-19(3-6-21)4-7-23-12-13-24(16-27(23)31)28-17-35-28/h2-3,5-6,8-16,18,28,34H,4,7,17H2,1H3
InChIKeyYJZBLBXLFUYXGD-UHFFFAOYSA-N
MW474.52 g/mol
LogP7.35
Rot. Bonds7

About 1-[4-[2,3-difluoro-4-[4-[2-[2-fluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]ethanol

1-[4-[2,3-difluoro-4-[4-[2-[2-fluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]ethanol (PubChem CID 89124581) has the molecular formula C30H25F3O2 and a molecular weight of 474.52 g/mol. Its IUPAC name is 1-[4-[2,3-difluoro-4-[4-[2-[2-fluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]ethanol.

Molecular Properties

Compound Name1-[4-[2,3-difluoro-4-[4-[2-[2-fluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]ethanol
PubChem CID89124581
Molecular FormulaC30H25F3O2
Molecular Weight474.52 g/mol
Exact Mass474.18
IUPAC Name1-[4-[2,3-difluoro-4-[4-[2-[2-fluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]ethanol
SMILESCC(O)c1ccc(-c2ccc(-c3ccc(CCc4ccc(C5CO5)cc4F)cc3)c(F)c2F)cc1
InChIInChI=1S/C30H25F3O2/c1-18(34)20-8-10-22(11-9-20)26-15-14-25(29(32)30(26)33)21-5-2-19(3-6-21)4-7-23-12-13-24(16-27(23)31)28-17-35-28/h2-3,5-6,8-16,18,28,34H,4,7,17H2,1H3
InChIKeyYJZBLBXLFUYXGD-UHFFFAOYSA-N
XLogP7.35
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 57.35
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

2-[4-[2-[4-[4-(4-ethylphenyl)-2,3-difluorophenyl]phenyl]ethyl]-3-fluorophenyl]oxirane
CID 89124613
2-[4-[4-[2-(4-ethyl-3-fluorophenyl)ethyl]phenyl]-2,3-difluorophenyl]oxirane
CID 89140003
1-[4-[4-[4-[2-[2,3-difluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]-2,3-difluorophenyl]cyclohexyl]ethanol
CID 89124883
2-[4-[4-[2-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]phenyl]-3-fluorophenyl]oxirane
CID 88953422
[4-[2,3-difluoro-4-[4-(1-hydroxybutyl)phenyl]phenyl]phenyl] 2-fluoro-4-(oxiran-2-yl)benzoate
CID 88964272
[2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 89124855
2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethyl]phenyl]-2-fluorophenyl]oxirane
CID 88963700
1-[4-[4-[4-[2-[2,3-difluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]-2,3-difluorophenyl]cyclohexyl]butan-1-ol
CID 89124885
2-[4-[[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]oxirane
CID 88964208
2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-5-methyloxane
CID 70820693
2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-3-fluorophenyl]-5-propyloxane
CID 67732127
2-[4-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-difluorophenyl]phenyl]-5-propyloxane
CID 118858833

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,3-difluoro-4-[4-[2-[2-fluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]ethanol?
The IUPAC name of 1-[4-[2,3-difluoro-4-[4-[2-[2-fluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]ethanol (CID 89124581) is 1-[4-[2,3-difluoro-4-[4-[2-[2-fluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]ethanol.
What is the SMILES notation for 1-[4-[2,3-difluoro-4-[4-[2-[2-fluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]ethanol?
The canonical SMILES for 1-[4-[2,3-difluoro-4-[4-[2-[2-fluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]ethanol is CC(O)c1ccc(-c2ccc(-c3ccc(CCc4ccc(C5CO5)cc4F)cc3)c(F)c2F)cc1.
What is the InChIKey of 1-[4-[2,3-difluoro-4-[4-[2-[2-fluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]ethanol?
The InChIKey is YJZBLBXLFUYXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3O2/c1-18(34)20-8-10-22(11-9-20)26-15-14-25(29(32)30(26)33)21-5-2-19(3-6-21)4-7-23-12-13-24(16-27(23)31)28-17-35-28/h2-3,5-6,8-16,18,28,34H,4,7,17H2,1H3.
What are the key properties of 1-[4-[2,3-difluoro-4-[4-[2-[2-fluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]ethanol?
1-[4-[2,3-difluoro-4-[4-[2-[2-fluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]ethanol has a molecular weight of 474.52 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,3-difluoro-4-[4-[2-[2-fluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]ethanol is sourced from PubChem (CID 89124581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).