1-[4-(5,6-difluoro-4-pent-4-enylcyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene

C30H33F3 — CID 143773190

IUPAC1-[4-(5,6-difluoro-4-pent-4-enylcyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene
SMILESC=CCCCC1=CC=C(c2ccc(-c3ccc(C4CCC(C)CC4)cc3F)cc2)C(F)C1F
InChIInChI=1S/C30H33F3/c1-3-4-5-6-24-15-18-27(30(33)29(24)32)23-13-11-22(12-14-23)26-17-16-25(19-28(26)31)21-9-7-20(2)8-10-21/h3,11-21,29-30H,1,4-10H2,2H3
InChIKeyDYUNROVFSVZFLA-UHFFFAOYSA-N
MW450.59 g/mol
LogP9.14
Rot. Bonds7

About 1-[4-(5,6-difluoro-4-pent-4-enylcyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene

1-[4-(5,6-difluoro-4-pent-4-enylcyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene (PubChem CID 143773190) has the molecular formula C30H33F3 and a molecular weight of 450.59 g/mol. Its IUPAC name is 1-[4-(5,6-difluoro-4-pent-4-enylcyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene.

Molecular Properties

Compound Name1-[4-(5,6-difluoro-4-pent-4-enylcyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene
PubChem CID143773190
Molecular FormulaC30H33F3
Molecular Weight450.59 g/mol
Exact Mass450.25
IUPAC Name1-[4-(5,6-difluoro-4-pent-4-enylcyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene
SMILESC=CCCCC1=CC=C(c2ccc(-c3ccc(C4CCC(C)CC4)cc3F)cc2)C(F)C1F
InChIInChI=1S/C30H33F3/c1-3-4-5-6-24-15-18-27(30(33)29(24)32)23-13-11-22(12-14-23)26-17-16-25(19-28(26)31)21-9-7-20(2)8-10-21/h3,11-21,29-30H,1,4-10H2,2H3
InChIKeyDYUNROVFSVZFLA-UHFFFAOYSA-N
XLogP9.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[4-[5,6-difluoro-4-[(Z)-hex-4-enyl]cyclohexa-1,3-dien-1-yl]phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene
CID 143772530
1-(4-but-3-enylphenyl)-2-fluoro-4-(4-methylcyclohexyl)benzene
CID 139749319
2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylphenyl)phenyl]benzene;methane;molecular hydrogen
CID 161261914
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-4-enylbenzene
CID 88998095
2-fluoro-4-(4-methylcyclohexyl)-1-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 139749385
4-(4-but-3-enylcyclohexyl)-1-(4-ethylphenyl)-2-fluorobenzene
CID 140843040
1-(4-ethylphenyl)-2-fluoro-4-[4-[4-(4-methylcyclohexyl)oxybutoxy]cyclohexyl]benzene
CID 59265436
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 88998143
5-but-3-enyl-2-[4-[4-(5,6-difluoro-4-methylcyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-1,3-dioxane
CID 143772839
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
CID 67730045
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 67737471
1-[4-[3-fluoro-4-(4-methylphenyl)phenyl]phenyl]-4-methylcycloheptane
CID 123946617

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5,6-difluoro-4-pent-4-enylcyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene?
The IUPAC name of 1-[4-(5,6-difluoro-4-pent-4-enylcyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene (CID 143773190) is 1-[4-(5,6-difluoro-4-pent-4-enylcyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene.
What is the SMILES notation for 1-[4-(5,6-difluoro-4-pent-4-enylcyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene?
The canonical SMILES for 1-[4-(5,6-difluoro-4-pent-4-enylcyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene is C=CCCCC1=CC=C(c2ccc(-c3ccc(C4CCC(C)CC4)cc3F)cc2)C(F)C1F.
What is the InChIKey of 1-[4-(5,6-difluoro-4-pent-4-enylcyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene?
The InChIKey is DYUNROVFSVZFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3/c1-3-4-5-6-24-15-18-27(30(33)29(24)32)23-13-11-22(12-14-23)26-17-16-25(19-28(26)31)21-9-7-20(2)8-10-21/h3,11-21,29-30H,1,4-10H2,2H3.
What are the key properties of 1-[4-(5,6-difluoro-4-pent-4-enylcyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene?
1-[4-(5,6-difluoro-4-pent-4-enylcyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene has a molecular weight of 450.59 g/mol, XLogP of 9.14, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5,6-difluoro-4-pent-4-enylcyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene is sourced from PubChem (CID 143773190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).