1-[(E)-2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene

C34H33F3O2 — CID 89429683

IUPAC1-[(E)-2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
SMILESCCCCOc1ccc(-c2ccc(/C=C/c3ccc(-c4ccc(OCCCC)c(F)c4)cc3)c(F)c2F)cc1
InChIInChI=1S/C34H33F3O2/c1-3-5-21-38-29-17-13-26(14-18-29)30-19-15-27(33(36)34(30)37)12-9-24-7-10-25(11-8-24)28-16-20-32(31(35)23-28)39-22-6-4-2/h7-20,23H,3-6,21-22H2,1-2H3/b12-9+
InChIKeyYPUPQWMTIJPLRO-FMIVXFBMSA-N
MW530.63 g/mol
LogP9.97
Rot. Bonds12

About 1-[(E)-2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene

1-[(E)-2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene (PubChem CID 89429683) has the molecular formula C34H33F3O2 and a molecular weight of 530.63 g/mol. Its IUPAC name is 1-[(E)-2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[(E)-2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
PubChem CID89429683
Molecular FormulaC34H33F3O2
Molecular Weight530.63 g/mol
Exact Mass530.24
IUPAC Name1-[(E)-2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
SMILESCCCCOc1ccc(-c2ccc(/C=C/c3ccc(-c4ccc(OCCCC)c(F)c4)cc3)c(F)c2F)cc1
InChIInChI=1S/C34H33F3O2/c1-3-5-21-38-29-17-13-26(14-18-29)30-19-15-27(33(36)34(30)37)12-9-24-7-10-25(11-8-24)28-16-20-32(31(35)23-28)39-22-6-4-2/h7-20,23H,3-6,21-22H2,1-2H3/b12-9+
InChIKeyYPUPQWMTIJPLRO-FMIVXFBMSA-N
XLogP9.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 1-[(E)-2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(E)-2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429766
1-(4-ethenylphenyl)-4-[2-[4-(4-ethoxy-3-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene
CID 77470460
1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430402
2-fluoro-1-(3-fluoro-4-tridecoxyphenyl)-4-[4-[2-(4-hept-6-enoxyphenyl)ethenyl]phenyl]benzene
CID 88591310
1-[(E)-2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene
CID 58141764
[4-[2-[4-(4-ethoxy-3-fluorophenyl)phenyl]ethenyl]-2,3-difluorophenyl]methanol
CID 76658350
1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]phenyl]ethenyl]-2,3-difluorobenzene
CID 89430182
1-[4-[(4-but-3-enoxy-3-fluorophenoxy)methyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430722
1-[[4-(4-ethoxy-3-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene
CID 77470558
2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene
CID 56630470
1-butoxy-2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 23391139
1-[(E)-2-[4-(4-ethoxy-3-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene
CID 159752648

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene?
The IUPAC name of 1-[(E)-2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene (CID 89429683) is 1-[(E)-2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene.
What is the SMILES notation for 1-[(E)-2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene?
The canonical SMILES for 1-[(E)-2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene is CCCCOc1ccc(-c2ccc(/C=C/c3ccc(-c4ccc(OCCCC)c(F)c4)cc3)c(F)c2F)cc1.
What is the InChIKey of 1-[(E)-2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene?
The InChIKey is YPUPQWMTIJPLRO-FMIVXFBMSA-N. The full InChI is InChI=1S/C34H33F3O2/c1-3-5-21-38-29-17-13-26(14-18-29)30-19-15-27(33(36)34(30)37)12-9-24-7-10-25(11-8-24)28-16-20-32(31(35)23-28)39-22-6-4-2/h7-20,23H,3-6,21-22H2,1-2H3/b12-9+.
What are the key properties of 1-[(E)-2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene?
1-[(E)-2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene has a molecular weight of 530.63 g/mol, XLogP of 9.97, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene is sourced from PubChem (CID 89429683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).