1-ethoxy-2,3-difluoro-4-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethyl]phenyl]benzene

C25H23F3O — CID 58140862

IUPAC1-ethoxy-2,3-difluoro-4-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethyl]phenyl]benzene
SMILESC/C=C/c1ccc(CCc2ccc(-c3ccc(OCC)c(F)c3F)cc2)c(F)c1
InChIInChI=1S/C25H23F3O/c1-3-5-18-9-13-20(22(26)16-18)12-8-17-6-10-19(11-7-17)21-14-15-23(29-4-2)25(28)24(21)27/h3,5-7,9-11,13-16H,4,8,12H2,1-2H3/b5-3+
InChIKeyUSISKWAOZDCRJV-HWKANZROSA-N
MW396.45 g/mol
LogP6.99
Rot. Bonds7

About 1-ethoxy-2,3-difluoro-4-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethyl]phenyl]benzene

1-ethoxy-2,3-difluoro-4-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethyl]phenyl]benzene (PubChem CID 58140862) has the molecular formula C25H23F3O and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethyl]phenyl]benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethyl]phenyl]benzene
PubChem CID58140862
Molecular FormulaC25H23F3O
Molecular Weight396.45 g/mol
Exact Mass396.17
IUPAC Name1-ethoxy-2,3-difluoro-4-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethyl]phenyl]benzene
SMILESC/C=C/c1ccc(CCc2ccc(-c3ccc(OCC)c(F)c3F)cc2)c(F)c1
InChIInChI=1S/C25H23F3O/c1-3-5-18-9-13-20(22(26)16-18)12-8-17-6-10-19(11-7-17)21-14-15-23(29-4-2)25(28)24(21)27/h3,5-7,9-11,13-16H,4,8,12H2,1-2H3/b5-3+
InChIKeyUSISKWAOZDCRJV-HWKANZROSA-N
XLogP6.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethyl]-3-fluorophenyl]methanol
CID 58141328
1-ethoxy-4-[2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]phenyl]ethyl]-2,3-difluorobenzene
CID 89430735
1-[4-[2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-4-(4-ethylphenyl)-2,3-difluorobenzene
CID 77470948
1-[[4-(4-ethoxy-3-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene
CID 77470558
1-ethoxy-2-fluoro-4-prop-1-enylbenzene
CID 58719170
2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethanol
CID 118022111
1-ethoxy-4-[4-[(4-ethyl-3-fluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
CID 58141772
1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607362
1-but-3-enoxy-4-[4-[2-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorobenzene
CID 89429977
1-ethoxy-2,3-difluoro-4-[4-(4-fluoropent-3-enyl)phenyl]benzene
CID 118320446
1-[4-[2-(4-ethoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
CID 77471005
1-[2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429787

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethyl]phenyl]benzene?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethyl]phenyl]benzene (CID 58140862) is 1-ethoxy-2,3-difluoro-4-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethyl]phenyl]benzene.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethyl]phenyl]benzene?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethyl]phenyl]benzene is C/C=C/c1ccc(CCc2ccc(-c3ccc(OCC)c(F)c3F)cc2)c(F)c1.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethyl]phenyl]benzene?
The InChIKey is USISKWAOZDCRJV-HWKANZROSA-N. The full InChI is InChI=1S/C25H23F3O/c1-3-5-18-9-13-20(22(26)16-18)12-8-17-6-10-19(11-7-17)21-14-15-23(29-4-2)25(28)24(21)27/h3,5-7,9-11,13-16H,4,8,12H2,1-2H3/b5-3+.
What are the key properties of 1-ethoxy-2,3-difluoro-4-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethyl]phenyl]benzene?
1-ethoxy-2,3-difluoro-4-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethyl]phenyl]benzene has a molecular weight of 396.45 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-difluoro-4-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethyl]phenyl]benzene is sourced from PubChem (CID 58140862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).