2-[4-[4-[(E)-2-[4-(4-ethenylphenyl)-2,3-difluorophenyl]ethenyl]phenyl]-2-fluorophenyl]oxirane

C30H21F3O — CID 89124727

IUPAC2-[4-[4-[(E)-2-[4-(4-ethenylphenyl)-2,3-difluorophenyl]ethenyl]phenyl]-2-fluorophenyl]oxirane
SMILESC=Cc1ccc(-c2ccc(/C=C/c3ccc(-c4ccc(C5CO5)c(F)c4)cc3)c(F)c2F)cc1
InChIInChI=1S/C30H21F3O/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/h2-17,28H,1,18H2/b12-7+
InChIKeyPRWCNIMZBMOUKT-KPKJPENVSA-N
MW454.49 g/mol
LogP8.32
Rot. Bonds6

About 2-[4-[4-[(E)-2-[4-(4-ethenylphenyl)-2,3-difluorophenyl]ethenyl]phenyl]-2-fluorophenyl]oxirane

2-[4-[4-[(E)-2-[4-(4-ethenylphenyl)-2,3-difluorophenyl]ethenyl]phenyl]-2-fluorophenyl]oxirane (PubChem CID 89124727) has the molecular formula C30H21F3O and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-[4-[4-[(E)-2-[4-(4-ethenylphenyl)-2,3-difluorophenyl]ethenyl]phenyl]-2-fluorophenyl]oxirane.

Molecular Properties

Compound Name2-[4-[4-[(E)-2-[4-(4-ethenylphenyl)-2,3-difluorophenyl]ethenyl]phenyl]-2-fluorophenyl]oxirane
PubChem CID89124727
Molecular FormulaC30H21F3O
Molecular Weight454.49 g/mol
Exact Mass454.15
IUPAC Name2-[4-[4-[(E)-2-[4-(4-ethenylphenyl)-2,3-difluorophenyl]ethenyl]phenyl]-2-fluorophenyl]oxirane
SMILESC=Cc1ccc(-c2ccc(/C=C/c3ccc(-c4ccc(C5CO5)c(F)c4)cc3)c(F)c2F)cc1
InChIInChI=1S/C30H21F3O/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/h2-17,28H,1,18H2/b12-7+
InChIKeyPRWCNIMZBMOUKT-KPKJPENVSA-N
XLogP8.32
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[(E)-2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethenyl]phenyl]-2,3-difluorophenyl]oxirane
CID 89124530
2-[4-[4-[(E)-2-(2,3-difluoro-4-methoxyphenyl)ethenyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88997622
1-(4-ethenylphenyl)-4-[2-[4-(4-ethoxy-3-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene
CID 77470460
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-[(E)-2-[2,3-difluoro-4-(oxiran-2-yl)phenyl]ethenyl]phenyl]-2,3-difluorophenyl]cyclohexyl]butan-1-ol
CID 88964167
2-[4-[[4-[4-(4-ethenylphenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2-fluorophenyl]oxirane
CID 88963912
2-[4-[4-[(4-ethenyl-2,3-difluorophenoxy)methyl]phenyl]-2-fluorophenyl]oxirane
CID 88977792
2-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethynyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88997577
2-[2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]phenyl]oxirane
CID 88998214
5-butoxy-2-[4-(4-ethenyl-2,3-difluorophenyl)-2-fluorophenyl]oxane
CID 126764559
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732645
2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732561

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(E)-2-[4-(4-ethenylphenyl)-2,3-difluorophenyl]ethenyl]phenyl]-2-fluorophenyl]oxirane?
The IUPAC name of 2-[4-[4-[(E)-2-[4-(4-ethenylphenyl)-2,3-difluorophenyl]ethenyl]phenyl]-2-fluorophenyl]oxirane (CID 89124727) is 2-[4-[4-[(E)-2-[4-(4-ethenylphenyl)-2,3-difluorophenyl]ethenyl]phenyl]-2-fluorophenyl]oxirane.
What is the SMILES notation for 2-[4-[4-[(E)-2-[4-(4-ethenylphenyl)-2,3-difluorophenyl]ethenyl]phenyl]-2-fluorophenyl]oxirane?
The canonical SMILES for 2-[4-[4-[(E)-2-[4-(4-ethenylphenyl)-2,3-difluorophenyl]ethenyl]phenyl]-2-fluorophenyl]oxirane is C=Cc1ccc(-c2ccc(/C=C/c3ccc(-c4ccc(C5CO5)c(F)c4)cc3)c(F)c2F)cc1.
What is the InChIKey of 2-[4-[4-[(E)-2-[4-(4-ethenylphenyl)-2,3-difluorophenyl]ethenyl]phenyl]-2-fluorophenyl]oxirane?
The InChIKey is PRWCNIMZBMOUKT-KPKJPENVSA-N. The full InChI is InChI=1S/C30H21F3O/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/h2-17,28H,1,18H2/b12-7+.
What are the key properties of 2-[4-[4-[(E)-2-[4-(4-ethenylphenyl)-2,3-difluorophenyl]ethenyl]phenyl]-2-fluorophenyl]oxirane?
2-[4-[4-[(E)-2-[4-(4-ethenylphenyl)-2,3-difluorophenyl]ethenyl]phenyl]-2-fluorophenyl]oxirane has a molecular weight of 454.49 g/mol, XLogP of 8.32, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(E)-2-[4-(4-ethenylphenyl)-2,3-difluorophenyl]ethenyl]phenyl]-2-fluorophenyl]oxirane is sourced from PubChem (CID 89124727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).