1-[[4-(4-ethoxy-3-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene

C30H25F3O2 — CID 77470558

IUPAC1-[[4-(4-ethoxy-3-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene
SMILESCC=Cc1ccc(-c2ccc(COc3ccc(-c4ccc(OCC)c(F)c4)cc3)c(F)c2F)cc1
InChIInChI=1S/C30H25F3O2/c1-3-5-20-6-8-22(9-7-20)26-16-12-24(29(32)30(26)33)19-35-25-14-10-21(11-15-25)23-13-17-28(34-4-2)27(31)18-23/h3,5-18H,4,19H2,1-2H3
InChIKeyQOHBTYLDLPCUJH-UHFFFAOYSA-N
MW474.52 g/mol
LogP8.45
Rot. Bonds8

About 1-[[4-(4-ethoxy-3-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene

1-[[4-(4-ethoxy-3-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene (PubChem CID 77470558) has the molecular formula C30H25F3O2 and a molecular weight of 474.52 g/mol. Its IUPAC name is 1-[[4-(4-ethoxy-3-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene.

Molecular Properties

Compound Name1-[[4-(4-ethoxy-3-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene
PubChem CID77470558
Molecular FormulaC30H25F3O2
Molecular Weight474.52 g/mol
Exact Mass474.18
IUPAC Name1-[[4-(4-ethoxy-3-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene
SMILESCC=Cc1ccc(-c2ccc(COc3ccc(-c4ccc(OCC)c(F)c4)cc3)c(F)c2F)cc1
InChIInChI=1S/C30H25F3O2/c1-3-5-20-6-8-22(9-7-20)26-16-12-24(29(32)30(26)33)19-35-25-14-10-21(11-15-25)23-13-17-28(34-4-2)27(31)18-23/h3,5-18H,4,19H2,1-2H3
InChIKeyQOHBTYLDLPCUJH-UHFFFAOYSA-N
XLogP8.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[4-(4-ethoxy-3-fluorophenyl)phenoxy]methyl]-4-ethyl-2,3-difluorobenzene
CID 58140954
1-ethoxy-2,3-difluoro-4-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethyl]phenyl]benzene
CID 58140862
1-(4-butoxyphenyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
CID 89430437
[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]methanol
CID 118188401
1-(4-ethenylphenyl)-4-[2-[4-(4-ethoxy-3-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene
CID 77470460
1-[2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429787
1-[(E)-2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429766
[4-[2-[4-(4-ethoxy-3-fluorophenyl)phenyl]ethenyl]-2,3-difluorophenyl]methanol
CID 76658350
1-[(E)-2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89429683
1-[4-[2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-4-(4-ethylphenyl)-2,3-difluorobenzene
CID 77470948
1-ethoxy-2-fluoro-4-prop-1-enylbenzene
CID 58719170
1-[4-[(4-ethoxy-3-fluorophenyl)methoxy]phenyl]-2,3-difluoro-4-phenylbenzene
CID 153125542

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-ethoxy-3-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene?
The IUPAC name of 1-[[4-(4-ethoxy-3-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene (CID 77470558) is 1-[[4-(4-ethoxy-3-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene.
What is the SMILES notation for 1-[[4-(4-ethoxy-3-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene?
The canonical SMILES for 1-[[4-(4-ethoxy-3-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene is CC=Cc1ccc(-c2ccc(COc3ccc(-c4ccc(OCC)c(F)c4)cc3)c(F)c2F)cc1.
What is the InChIKey of 1-[[4-(4-ethoxy-3-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene?
The InChIKey is QOHBTYLDLPCUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3O2/c1-3-5-20-6-8-22(9-7-20)26-16-12-24(29(32)30(26)33)19-35-25-14-10-21(11-15-25)23-13-17-28(34-4-2)27(31)18-23/h3,5-18H,4,19H2,1-2H3.
What are the key properties of 1-[[4-(4-ethoxy-3-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene?
1-[[4-(4-ethoxy-3-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene has a molecular weight of 474.52 g/mol, XLogP of 8.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-ethoxy-3-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene is sourced from PubChem (CID 77470558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).