1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene

C34H36F4O2 — CID 89430358

IUPAC1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
SMILESC=CCCOc1ccc(/C=C/C2CCC(c3ccc(-c4ccc(OCCCC)cc4)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C34H36F4O2/c1-3-5-21-39-27-16-13-25(14-17-27)29-19-18-28(32(36)33(29)37)24-10-7-23(8-11-24)9-12-26-15-20-30(34(38)31(26)35)40-22-6-4-2/h4,9,12-20,23-24H,2-3,5-8,10-11,21-22H2,1H3/b12-9+
InChIKeyRRDYHEDAORERRZ-FMIVXFBMSA-N
MW552.65 g/mol
LogP10.03
Rot. Bonds12

About 1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene

1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene (PubChem CID 89430358) has the molecular formula C34H36F4O2 and a molecular weight of 552.65 g/mol. Its IUPAC name is 1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
PubChem CID89430358
Molecular FormulaC34H36F4O2
Molecular Weight552.65 g/mol
Exact Mass552.27
IUPAC Name1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
SMILESC=CCCOc1ccc(/C=C/C2CCC(c3ccc(-c4ccc(OCCCC)cc4)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C34H36F4O2/c1-3-5-21-39-27-16-13-25(14-17-27)29-19-18-28(32(36)33(29)37)24-10-7-23(8-11-24)9-12-26-15-20-30(34(38)31(26)35)40-22-6-4-2/h4,9,12-20,23-24H,2-3,5-8,10-11,21-22H2,1H3/b12-9+
InChIKeyRRDYHEDAORERRZ-FMIVXFBMSA-N
XLogP10.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxyphenyl)phenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89430128
1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89430679
1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene
CID 89430912
[4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate
CID 89430104
1-butoxy-4-[4-[(E)-2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethenyl]cyclohexyl]-2,3-difluorobenzene
CID 89429620
1-[4-[(E)-2-(4-butoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89430983
1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]cyclohexyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430461
1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430764
1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 77470278
1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]phenyl]ethenyl]-2,3-difluorobenzene
CID 89430182
1-[4-[(E)-2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethenyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
CID 89430040
1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430495

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene?
The IUPAC name of 1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene (CID 89430358) is 1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene is C=CCCOc1ccc(/C=C/C2CCC(c3ccc(-c4ccc(OCCCC)cc4)c(F)c3F)CC2)c(F)c1F.
What is the InChIKey of 1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene?
The InChIKey is RRDYHEDAORERRZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C34H36F4O2/c1-3-5-21-39-27-16-13-25(14-17-27)29-19-18-28(32(36)33(29)37)24-10-7-23(8-11-24)9-12-26-15-20-30(34(38)31(26)35)40-22-6-4-2/h4,9,12-20,23-24H,2-3,5-8,10-11,21-22H2,1H3/b12-9+.
What are the key properties of 1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene?
1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene has a molecular weight of 552.65 g/mol, XLogP of 10.03, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene is sourced from PubChem (CID 89430358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).