1-butyl-4-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene

C26H24F4 — CID 88997553

IUPAC1-butyl-4-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene
SMILESCCCCc1ccc(-c2ccc(/C=C/c3ccc(CC)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C26H24F4/c1-3-5-6-20-15-16-22(26(30)25(20)29)19-10-7-17(8-11-19)9-12-21-14-13-18(4-2)23(27)24(21)28/h7-16H,3-6H2,1-2H3/b12-9+
InChIKeyOUQJTMQCTUAZHL-FMIVXFBMSA-N
MW412.47 g/mol
LogP7.99
Rot. Bonds7

About 1-butyl-4-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene

1-butyl-4-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene (PubChem CID 88997553) has the molecular formula C26H24F4 and a molecular weight of 412.47 g/mol. Its IUPAC name is 1-butyl-4-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-butyl-4-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene
PubChem CID88997553
Molecular FormulaC26H24F4
Molecular Weight412.47 g/mol
Exact Mass412.18
IUPAC Name1-butyl-4-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene
SMILESCCCCc1ccc(-c2ccc(/C=C/c3ccc(CC)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C26H24F4/c1-3-5-6-20-15-16-22(26(30)25(20)29)19-10-7-17(8-11-19)9-12-21-14-13-18(4-2)23(27)24(21)28/h7-16H,3-6H2,1-2H3/b12-9+
InChIKeyOUQJTMQCTUAZHL-FMIVXFBMSA-N
XLogP7.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]phenyl]ethenyl]-4-ethyl-2,3-difluorobenzene
CID 77470915
1-butyl-2,3-difluoro-4-[4-[(E)-8-fluorooct-1-enyl]phenyl]benzene
CID 118316515
1-[(E)-2-[4-(4-ethyl-3-fluorophenyl)phenyl]ethenyl]-2,3-difluoro-4-propylbenzene
CID 58141784
1-butyl-4-ethyl-2,3-difluorobenzene
CID 139904703
1-[(E)-2-[4-(4-ethoxy-2-fluorophenyl)phenyl]ethenyl]-4-ethyl-2,3-difluorobenzene
CID 58141080
1-ethyl-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 118911713
1-[4-[(E)-2-(2,3-difluoro-4-methoxyphenyl)ethenyl]phenyl]-4-(ethoxymethyl)-2,3-difluorobenzene
CID 89139958
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-pentylbenzene
CID 146536354
1-[(E)-2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene
CID 58141764
2,3-difluoro-4-heptylbenzaldehyde;2,3-difluoro-4-pentylbenzaldehyde;2,3-difluoro-4-propylbenzaldehyde;4-ethyl-2,3-difluorobenzaldehyde
CID 159912257
2,3-difluoro-1-[(E)-2-[4-(2-fluoro-4-prop-1-ynylphenyl)phenyl]ethenyl]-4-propylbenzene;molecular hydrogen
CID 159123945
1-[4-[2-(2,3-difluoro-4-propylphenyl)ethyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 58140627

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene?
The IUPAC name of 1-butyl-4-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene (CID 88997553) is 1-butyl-4-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-butyl-4-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-butyl-4-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene is CCCCc1ccc(-c2ccc(/C=C/c3ccc(CC)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 1-butyl-4-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene?
The InChIKey is OUQJTMQCTUAZHL-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H24F4/c1-3-5-6-20-15-16-22(26(30)25(20)29)19-10-7-17(8-11-19)9-12-21-14-13-18(4-2)23(27)24(21)28/h7-16H,3-6H2,1-2H3/b12-9+.
What are the key properties of 1-butyl-4-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene?
1-butyl-4-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene has a molecular weight of 412.47 g/mol, XLogP of 7.99, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 88997553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).