1-[(E)-2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene

C27H26F4O — CID 58141764

IUPAC1-[(E)-2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene
SMILESCCCCCCOc1ccc(-c2ccc(/C=C/c3ccc(C)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C27H26F4O/c1-3-4-5-6-17-32-23-16-15-22(26(30)27(23)31)20-12-8-19(9-13-20)10-14-21-11-7-18(2)24(28)25(21)29/h7-16H,3-6,17H2,1-2H3/b14-10+
InChIKeyJLHCYZSQNYYVPM-GXDHUFHOSA-N
MW442.50 g/mol
LogP8.35
Rot. Bonds9

About 1-[(E)-2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene

1-[(E)-2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene (PubChem CID 58141764) has the molecular formula C27H26F4O and a molecular weight of 442.50 g/mol. Its IUPAC name is 1-[(E)-2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[(E)-2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene
PubChem CID58141764
Molecular FormulaC27H26F4O
Molecular Weight442.50 g/mol
Exact Mass442.19
IUPAC Name1-[(E)-2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene
SMILESCCCCCCOc1ccc(-c2ccc(/C=C/c3ccc(C)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C27H26F4O/c1-3-4-5-6-17-32-23-16-15-22(26(30)27(23)31)20-12-8-19(9-13-20)10-14-21-11-7-18(2)24(28)25(21)29/h7-16H,3-6,17H2,1-2H3/b14-10+
InChIKeyJLHCYZSQNYYVPM-GXDHUFHOSA-N
XLogP8.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-methylbenzene
CID 118188447
1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]phenyl]ethenyl]-2,3-difluorobenzene
CID 89430182
1-[(E)-2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89429683
1-[4-[2-(2,3-difluoro-4-methylphenyl)ethenyl]phenyl]-2,3-difluoro-4-phenylbenzene
CID 77470910
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
bis(1-butoxy-2,3-difluoro-4-methylbenzene);bis(2,3-difluoro-1-hexoxy-4-methylbenzene);bis(2,3-difluoro-1-methyl-4-pentoxybenzene);bis(2,3-difluoro-1-methyl-4-propoxybenzene)
CID 162113743
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
2,3-difluoro-1-[4-[(2-fluoro-4-methylphenoxy)methyl]phenyl]-4-octoxybenzene
CID 58140915
CID 20726293
CID 20726293

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene?
The IUPAC name of 1-[(E)-2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene (CID 58141764) is 1-[(E)-2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene.
What is the SMILES notation for 1-[(E)-2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene?
The canonical SMILES for 1-[(E)-2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene is CCCCCCOc1ccc(-c2ccc(/C=C/c3ccc(C)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 1-[(E)-2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene?
The InChIKey is JLHCYZSQNYYVPM-GXDHUFHOSA-N. The full InChI is InChI=1S/C27H26F4O/c1-3-4-5-6-17-32-23-16-15-22(26(30)27(23)31)20-12-8-19(9-13-20)10-14-21-11-7-18(2)24(28)25(21)29/h7-16H,3-6,17H2,1-2H3/b14-10+.
What are the key properties of 1-[(E)-2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene?
1-[(E)-2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene has a molecular weight of 442.50 g/mol, XLogP of 8.35, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene is sourced from PubChem (CID 58141764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).