1-[4-[(4Z,6Z)-6-(4-ethenylcyclohexyl)-4,5-difluoroocta-4,6-dienyl]phenyl]-4-ethoxy-2,3-difluorobenzene

C30H34F4O — CID 88953333

IUPAC1-[4-[(4Z,6Z)-6-(4-ethenylcyclohexyl)-4,5-difluoroocta-4,6-dienyl]phenyl]-4-ethoxy-2,3-difluorobenzene
SMILESC=CC1CCC(C(=C/C)/C(F)=C(/F)CCCc2ccc(-c3ccc(OCC)c(F)c3F)cc2)CC1
InChIInChI=1S/C30H34F4O/c1-4-20-10-14-22(15-11-20)24(5-2)28(32)26(31)9-7-8-21-12-16-23(17-13-21)25-18-19-27(35-6-3)30(34)29(25)33/h4-5,12-13,16-20,22H,1,6-11,14-15H2,2-3H3/b24-5-,28-26-
InChIKeyXUBAISKLUIYMCS-RWXPECSJSA-N
MW486.59 g/mol
LogP9.44
Rot. Bonds10

About 1-[4-[(4Z,6Z)-6-(4-ethenylcyclohexyl)-4,5-difluoroocta-4,6-dienyl]phenyl]-4-ethoxy-2,3-difluorobenzene

1-[4-[(4Z,6Z)-6-(4-ethenylcyclohexyl)-4,5-difluoroocta-4,6-dienyl]phenyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 88953333) has the molecular formula C30H34F4O and a molecular weight of 486.59 g/mol. Its IUPAC name is 1-[4-[(4Z,6Z)-6-(4-ethenylcyclohexyl)-4,5-difluoroocta-4,6-dienyl]phenyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[4-[(4Z,6Z)-6-(4-ethenylcyclohexyl)-4,5-difluoroocta-4,6-dienyl]phenyl]-4-ethoxy-2,3-difluorobenzene
PubChem CID88953333
Molecular FormulaC30H34F4O
Molecular Weight486.59 g/mol
Exact Mass486.25
IUPAC Name1-[4-[(4Z,6Z)-6-(4-ethenylcyclohexyl)-4,5-difluoroocta-4,6-dienyl]phenyl]-4-ethoxy-2,3-difluorobenzene
SMILESC=CC1CCC(C(=C/C)/C(F)=C(/F)CCCc2ccc(-c3ccc(OCC)c(F)c3F)cc2)CC1
InChIInChI=1S/C30H34F4O/c1-4-20-10-14-22(15-11-20)24(5-2)28(32)26(31)9-7-8-21-12-16-23(17-13-21)25-18-19-27(35-6-3)30(34)29(25)33/h4-5,12-13,16-20,22H,1,6-11,14-15H2,2-3H3/b24-5-,28-26-
InChIKeyXUBAISKLUIYMCS-RWXPECSJSA-N
XLogP9.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607090
1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607241
1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607362
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730326
2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethanol
CID 118022111
1-ethoxy-2,3-difluoro-4-[4-[4-(4-methylcyclohexyl)but-3-enyl]phenyl]benzene
CID 77417109
5-(4-ethenylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane
CID 58021231
1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358545
1-ethoxy-2,3-difluoro-4-[4-(4-fluoropent-3-enyl)phenyl]benzene
CID 118320446
1-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,3-difluoro-4-prop-2-enoxybenzene
CID 102290250
1-ethoxy-2,3-difluoro-4-[4-[4-(2-fluorobut-1-enyl)cyclohexyl]phenyl]benzene
CID 123167531
1-ethoxy-2,3-difluoro-4-[4-[4-(4-pent-3-enylcyclohex-3-en-1-yl)but-3-enyl]phenyl]benzene
CID 77417259

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4Z,6Z)-6-(4-ethenylcyclohexyl)-4,5-difluoroocta-4,6-dienyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
The IUPAC name of 1-[4-[(4Z,6Z)-6-(4-ethenylcyclohexyl)-4,5-difluoroocta-4,6-dienyl]phenyl]-4-ethoxy-2,3-difluorobenzene (CID 88953333) is 1-[4-[(4Z,6Z)-6-(4-ethenylcyclohexyl)-4,5-difluoroocta-4,6-dienyl]phenyl]-4-ethoxy-2,3-difluorobenzene.
What is the SMILES notation for 1-[4-[(4Z,6Z)-6-(4-ethenylcyclohexyl)-4,5-difluoroocta-4,6-dienyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
The canonical SMILES for 1-[4-[(4Z,6Z)-6-(4-ethenylcyclohexyl)-4,5-difluoroocta-4,6-dienyl]phenyl]-4-ethoxy-2,3-difluorobenzene is C=CC1CCC(C(=C/C)/C(F)=C(/F)CCCc2ccc(-c3ccc(OCC)c(F)c3F)cc2)CC1.
What is the InChIKey of 1-[4-[(4Z,6Z)-6-(4-ethenylcyclohexyl)-4,5-difluoroocta-4,6-dienyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
The InChIKey is XUBAISKLUIYMCS-RWXPECSJSA-N. The full InChI is InChI=1S/C30H34F4O/c1-4-20-10-14-22(15-11-20)24(5-2)28(32)26(31)9-7-8-21-12-16-23(17-13-21)25-18-19-27(35-6-3)30(34)29(25)33/h4-5,12-13,16-20,22H,1,6-11,14-15H2,2-3H3/b24-5-,28-26-.
What are the key properties of 1-[4-[(4Z,6Z)-6-(4-ethenylcyclohexyl)-4,5-difluoroocta-4,6-dienyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
1-[4-[(4Z,6Z)-6-(4-ethenylcyclohexyl)-4,5-difluoroocta-4,6-dienyl]phenyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 486.59 g/mol, XLogP of 9.44, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4Z,6Z)-6-(4-ethenylcyclohexyl)-4,5-difluoroocta-4,6-dienyl]phenyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 88953333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).