1-[(E)-2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-pentylbenzene

C27H33F3O — CID 58141647

IUPAC1-[(E)-2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-pentylbenzene
SMILESCCCCCc1ccc(/C=C/C2CCC(c3ccc(OCC)cc3F)CC2)c(F)c1F
InChIInChI=1S/C27H33F3O/c1-3-5-6-7-21-14-15-22(27(30)26(21)29)13-10-19-8-11-20(12-9-19)24-17-16-23(31-4-2)18-25(24)28/h10,13-20H,3-9,11-12H2,1-2H3/b13-10+
InChIKeyLDYUPJCIMOJVND-JLHYYAGUSA-N
MW430.55 g/mol
LogP8.22
Rot. Bonds9

About 1-[(E)-2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-pentylbenzene

1-[(E)-2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-pentylbenzene (PubChem CID 58141647) has the molecular formula C27H33F3O and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-[(E)-2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-pentylbenzene.

Molecular Properties

Compound Name1-[(E)-2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-pentylbenzene
PubChem CID58141647
Molecular FormulaC27H33F3O
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Name1-[(E)-2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-pentylbenzene
SMILESCCCCCc1ccc(/C=C/C2CCC(c3ccc(OCC)cc3F)CC2)c(F)c1F
InChIInChI=1S/C27H33F3O/c1-3-5-6-7-21-14-15-22(27(30)26(21)29)13-10-19-8-11-20(12-9-19)24-17-16-23(31-4-2)18-25(24)28/h10,13-20H,3-9,11-12H2,1-2H3/b13-10+
InChIKeyLDYUPJCIMOJVND-JLHYYAGUSA-N
XLogP8.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89429642
1-(4-butoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluorobenzene
CID 89430582
[4-[4-[2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorophenyl]phenyl]methanol
CID 77470327
1-[(E)-2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-propylbenzene
CID 88977772
2,3-difluoro-1-[4-[2-(3-fluoro-4-propylphenyl)ethenyl]cyclohexyl]-4-pentylbenzene
CID 76658226
2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethenyl]-4-(4-propylcyclohexyl)benzene
CID 77470253
1-[(E)-2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethenyl]-4-ethyl-2,3-difluorobenzene
CID 58140997
1-butoxy-4-[4-[(E)-2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethenyl]cyclohexyl]-2,3-difluorobenzene
CID 89429620
1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]cyclohexyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430461
1-(4-ethylcyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-propylphenyl)cyclohexyl]ethenyl]benzene
CID 77470247
1-[4-[(E)-2-(4-butoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89430983
[4-[2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethyl]-2,3-difluorophenyl]methanol
CID 58141205

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-pentylbenzene?
The IUPAC name of 1-[(E)-2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-pentylbenzene (CID 58141647) is 1-[(E)-2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-pentylbenzene.
What is the SMILES notation for 1-[(E)-2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-pentylbenzene?
The canonical SMILES for 1-[(E)-2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-pentylbenzene is CCCCCc1ccc(/C=C/C2CCC(c3ccc(OCC)cc3F)CC2)c(F)c1F.
What is the InChIKey of 1-[(E)-2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-pentylbenzene?
The InChIKey is LDYUPJCIMOJVND-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H33F3O/c1-3-5-6-7-21-14-15-22(27(30)26(21)29)13-10-19-8-11-20(12-9-19)24-17-16-23(31-4-2)18-25(24)28/h10,13-20H,3-9,11-12H2,1-2H3/b13-10+.
What are the key properties of 1-[(E)-2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-pentylbenzene?
1-[(E)-2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-pentylbenzene has a molecular weight of 430.55 g/mol, XLogP of 8.22, 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-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-pentylbenzene is sourced from PubChem (CID 58141647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).