5-[2-[4-(2-ethoxy-1,2-difluoroethenyl)phenyl]ethyl]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene

C24H17F7O — CID 123649700

IUPAC5-[2-[4-(2-ethoxy-1,2-difluoroethenyl)phenyl]ethyl]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene
SMILESCCOC(F)=C(F)c1ccc(CCc2cc(F)c(-c3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C24H17F7O/c1-2-32-24(31)22(29)15-7-5-13(6-8-15)3-4-14-9-17(25)21(18(26)10-14)16-11-19(27)23(30)20(28)12-16/h5-12H,2-4H2,1H3
InChIKeyAYFLBVPRPUIFRA-UHFFFAOYSA-N
MW454.39 g/mol
LogP7.44
Rot. Bonds7

About 5-[2-[4-(2-ethoxy-1,2-difluoroethenyl)phenyl]ethyl]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene

5-[2-[4-(2-ethoxy-1,2-difluoroethenyl)phenyl]ethyl]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene (PubChem CID 123649700) has the molecular formula C24H17F7O and a molecular weight of 454.39 g/mol. Its IUPAC name is 5-[2-[4-(2-ethoxy-1,2-difluoroethenyl)phenyl]ethyl]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene.

Molecular Properties

Compound Name5-[2-[4-(2-ethoxy-1,2-difluoroethenyl)phenyl]ethyl]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene
PubChem CID123649700
Molecular FormulaC24H17F7O
Molecular Weight454.39 g/mol
Exact Mass454.12
IUPAC Name5-[2-[4-(2-ethoxy-1,2-difluoroethenyl)phenyl]ethyl]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene
SMILESCCOC(F)=C(F)c1ccc(CCc2cc(F)c(-c3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C24H17F7O/c1-2-32-24(31)22(29)15-7-5-13(6-8-15)3-4-14-9-17(25)21(18(26)10-14)16-11-19(27)23(30)20(28)12-16/h5-12H,2-4H2,1H3
InChIKeyAYFLBVPRPUIFRA-UHFFFAOYSA-N
XLogP7.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.39
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2-ethoxy-1,2-difluoroethenyl)phenyl]ethyl]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene?
The IUPAC name of 5-[2-[4-(2-ethoxy-1,2-difluoroethenyl)phenyl]ethyl]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene (CID 123649700) is 5-[2-[4-(2-ethoxy-1,2-difluoroethenyl)phenyl]ethyl]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene.
What is the SMILES notation for 5-[2-[4-(2-ethoxy-1,2-difluoroethenyl)phenyl]ethyl]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene?
The canonical SMILES for 5-[2-[4-(2-ethoxy-1,2-difluoroethenyl)phenyl]ethyl]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene is CCOC(F)=C(F)c1ccc(CCc2cc(F)c(-c3cc(F)c(F)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 5-[2-[4-(2-ethoxy-1,2-difluoroethenyl)phenyl]ethyl]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene?
The InChIKey is AYFLBVPRPUIFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F7O/c1-2-32-24(31)22(29)15-7-5-13(6-8-15)3-4-14-9-17(25)21(18(26)10-14)16-11-19(27)23(30)20(28)12-16/h5-12H,2-4H2,1H3.
What are the key properties of 5-[2-[4-(2-ethoxy-1,2-difluoroethenyl)phenyl]ethyl]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene?
5-[2-[4-(2-ethoxy-1,2-difluoroethenyl)phenyl]ethyl]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene has a molecular weight of 454.39 g/mol, XLogP of 7.44, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2-ethoxy-1,2-difluoroethenyl)phenyl]ethyl]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene is sourced from PubChem (CID 123649700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).