2-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethynyl]phenyl]-2,3-difluorophenyl]oxirane

C24H14F4O — CID 88997577

IUPAC2-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethynyl]phenyl]-2,3-difluorophenyl]oxirane
SMILESC=Cc1ccc(C#Cc2ccc(-c3ccc(C4CO4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C24H14F4O/c1-2-15-9-10-17(22(26)21(15)25)8-5-14-3-6-16(7-4-14)18-11-12-19(20-13-29-20)24(28)23(18)27/h2-4,6-7,9-12,20H,1,13H2
InChIKeyZRDCUUZOOMGSIR-UHFFFAOYSA-N
MW394.37 g/mol
LogP6.02
Rot. Bonds3

About 2-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethynyl]phenyl]-2,3-difluorophenyl]oxirane

2-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethynyl]phenyl]-2,3-difluorophenyl]oxirane (PubChem CID 88997577) has the molecular formula C24H14F4O and a molecular weight of 394.37 g/mol. Its IUPAC name is 2-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethynyl]phenyl]-2,3-difluorophenyl]oxirane.

Molecular Properties

Compound Name2-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethynyl]phenyl]-2,3-difluorophenyl]oxirane
PubChem CID88997577
Molecular FormulaC24H14F4O
Molecular Weight394.37 g/mol
Exact Mass394.10
IUPAC Name2-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethynyl]phenyl]-2,3-difluorophenyl]oxirane
SMILESC=Cc1ccc(C#Cc2ccc(-c3ccc(C4CO4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C24H14F4O/c1-2-15-9-10-17(22(26)21(15)25)8-5-14-3-6-16(7-4-14)18-11-12-19(20-13-29-20)24(28)23(18)27/h2-4,6-7,9-12,20H,1,13H2
InChIKeyZRDCUUZOOMGSIR-UHFFFAOYSA-N
XLogP6.02
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.37
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-[4-(4-ethenylphenyl)-2,3-difluorophenyl]ethenyl]phenyl]-2-fluorophenyl]oxirane
CID 89124727
[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]boronic acid
CID 89045870
2-[4-[4-[(E)-2-(2,3-difluoro-4-methoxyphenyl)ethenyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88997622
2-[4-[2,3-bis(oxiran-2-yl)-4-[2-[4-(oxiran-2-yl)phenyl]ethynyl]phenyl]phenyl]oxirane
CID 118605943
1-(4-ethylphenyl)-4-[2-(4-ethylphenyl)ethynyl]-2,3-difluorobenzene
CID 67865174
2-[2,3-difluoro-4-[4-(4-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane
CID 89181631
2-[4-[4-(4-ethenyl-3-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-ethoxyoxane
CID 58535731
5-butoxy-2-[4-(4-ethenyl-2,3-difluorophenyl)-2-fluorophenyl]oxane
CID 126764559
4-(4-ethenyl-2,3-difluorophenyl)-N,N-diphenylaniline
CID 142698586
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
1-ethenyl-4-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluorobenzene
CID 91062077

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethynyl]phenyl]-2,3-difluorophenyl]oxirane?
The IUPAC name of 2-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethynyl]phenyl]-2,3-difluorophenyl]oxirane (CID 88997577) is 2-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethynyl]phenyl]-2,3-difluorophenyl]oxirane.
What is the SMILES notation for 2-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethynyl]phenyl]-2,3-difluorophenyl]oxirane?
The canonical SMILES for 2-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethynyl]phenyl]-2,3-difluorophenyl]oxirane is C=Cc1ccc(C#Cc2ccc(-c3ccc(C4CO4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 2-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethynyl]phenyl]-2,3-difluorophenyl]oxirane?
The InChIKey is ZRDCUUZOOMGSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F4O/c1-2-15-9-10-17(22(26)21(15)25)8-5-14-3-6-16(7-4-14)18-11-12-19(20-13-29-20)24(28)23(18)27/h2-4,6-7,9-12,20H,1,13H2.
What are the key properties of 2-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethynyl]phenyl]-2,3-difluorophenyl]oxirane?
2-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethynyl]phenyl]-2,3-difluorophenyl]oxirane has a molecular weight of 394.37 g/mol, XLogP of 6.02, 3 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-ethenyl-2,3-difluorophenyl)ethynyl]phenyl]-2,3-difluorophenyl]oxirane is sourced from PubChem (CID 88997577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).