1-(4-ethoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene

C30H31F3O2 — CID 89430318

IUPAC1-(4-ethoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene
SMILESCCOc1ccc(/C=C/c2ccc(-c3ccc(C4CCC(OCC)CC4)c(F)c3F)cc2)cc1F
InChIInChI=1S/C30H31F3O2/c1-3-34-24-14-12-23(13-15-24)26-17-16-25(29(32)30(26)33)22-10-7-20(8-11-22)5-6-21-9-18-28(35-4-2)27(31)19-21/h5-11,16-19,23-24H,3-4,12-15H2,1-2H3/b6-5+
InChIKeyWBLUAGQOZYBWTQ-AATRIKPKSA-N
MW480.57 g/mol
LogP8.40
Rot. Bonds8

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

1-(4-ethoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene (PubChem CID 89430318) has the molecular formula C30H31F3O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 1-(4-ethoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-(4-ethoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene
PubChem CID89430318
Molecular FormulaC30H31F3O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name1-(4-ethoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene
SMILESCCOc1ccc(/C=C/c2ccc(-c3ccc(C4CCC(OCC)CC4)c(F)c3F)cc2)cc1F
InChIInChI=1S/C30H31F3O2/c1-3-34-24-14-12-23(13-15-24)26-17-16-25(29(32)30(26)33)22-10-7-20(8-11-22)5-6-21-9-18-28(35-4-2)27(31)19-21/h5-11,16-19,23-24H,3-4,12-15H2,1-2H3/b6-5+
InChIKeyWBLUAGQOZYBWTQ-AATRIKPKSA-N
XLogP8.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethenylcyclohexyl)-4-[4-[2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene
CID 77470869
1-(4-ethoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene
CID 89430585
1-(4-ethoxycyclohexyl)-4-[(E)-2-[4-(4-ethoxy-2-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene
CID 89429966
1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]phenyl]ethenyl]-2,3-difluorobenzene
CID 89430182
1-[4-[2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-4-(4-ethylphenyl)-2,3-difluorobenzene
CID 77470948
1-[[4-[2,3-difluoro-4-(4-prop-1-enylphenyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 77471031
[4-[4-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethenyl]phenyl]-2,3-difluorophenyl]cyclohexyl]methanol
CID 77470844
1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-prop-2-enoxyphenyl)methoxy]phenyl]benzene
CID 89430512
2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethenyl]phenyl]-4-(4-propylcyclohexyl)benzene
CID 77470859
(4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
CID 89431105
1-[4-[2-(4-ethyl-3-fluorophenyl)ethenyl]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 77470860
1-but-3-enoxy-4-[[4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]phenyl]methoxy]-2,3-difluorobenzene
CID 89430565

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene?
The IUPAC name of 1-(4-ethoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene (CID 89430318) is 1-(4-ethoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-(4-ethoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-(4-ethoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene is CCOc1ccc(/C=C/c2ccc(-c3ccc(C4CCC(OCC)CC4)c(F)c3F)cc2)cc1F.
What is the InChIKey of 1-(4-ethoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene?
The InChIKey is WBLUAGQOZYBWTQ-AATRIKPKSA-N. The full InChI is InChI=1S/C30H31F3O2/c1-3-34-24-14-12-23(13-15-24)26-17-16-25(29(32)30(26)33)22-10-7-20(8-11-22)5-6-21-9-18-28(35-4-2)27(31)19-21/h5-11,16-19,23-24H,3-4,12-15H2,1-2H3/b6-5+.
What are the key properties of 1-(4-ethoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene?
1-(4-ethoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene has a molecular weight of 480.57 g/mol, XLogP of 8.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 89430318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).