1-[4-[5,6-difluoro-4-[(Z)-hex-4-enyl]cyclohexa-1,3-dien-1-yl]phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene

C31H35F3 — CID 143772530

IUPAC1-[4-[5,6-difluoro-4-[(Z)-hex-4-enyl]cyclohexa-1,3-dien-1-yl]phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene
SMILESC/C=C\CCCC1=CC=C(c2ccc(-c3ccc(C4CCC(C)CC4)cc3F)cc2)C(F)C1F
InChIInChI=1S/C31H35F3/c1-3-4-5-6-7-25-16-19-28(31(34)30(25)33)24-14-12-23(13-15-24)27-18-17-26(20-29(27)32)22-10-8-21(2)9-11-22/h3-4,12-22,30-31H,5-11H2,1-2H3/b4-3-
InChIKeyUTCUWLBIIZHDKM-ARJAWSKDSA-N
MW464.62 g/mol
LogP9.53
Rot. Bonds7

About 1-[4-[5,6-difluoro-4-[(Z)-hex-4-enyl]cyclohexa-1,3-dien-1-yl]phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene

1-[4-[5,6-difluoro-4-[(Z)-hex-4-enyl]cyclohexa-1,3-dien-1-yl]phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene (PubChem CID 143772530) has the molecular formula C31H35F3 and a molecular weight of 464.62 g/mol. Its IUPAC name is 1-[4-[5,6-difluoro-4-[(Z)-hex-4-enyl]cyclohexa-1,3-dien-1-yl]phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene.

Molecular Properties

Compound Name1-[4-[5,6-difluoro-4-[(Z)-hex-4-enyl]cyclohexa-1,3-dien-1-yl]phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene
PubChem CID143772530
Molecular FormulaC31H35F3
Molecular Weight464.62 g/mol
Exact Mass464.27
IUPAC Name1-[4-[5,6-difluoro-4-[(Z)-hex-4-enyl]cyclohexa-1,3-dien-1-yl]phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene
SMILESC/C=C\CCCC1=CC=C(c2ccc(-c3ccc(C4CCC(C)CC4)cc3F)cc2)C(F)C1F
InChIInChI=1S/C31H35F3/c1-3-4-5-6-7-25-16-19-28(31(34)30(25)33)24-14-12-23(13-15-24)27-18-17-26(20-29(27)32)22-10-8-21(2)9-11-22/h3-4,12-22,30-31H,5-11H2,1-2H3/b4-3-
InChIKeyUTCUWLBIIZHDKM-ARJAWSKDSA-N
XLogP9.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.62
LogP ≤ 59.53
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'}

Analyze 1-[4-[5,6-difluoro-4-[(Z)-hex-4-enyl]cyclohexa-1,3-dien-1-yl]phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene with MolForge

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Related Compounds

1-[4-(5,6-difluoro-4-pent-4-enylcyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene
CID 143773190
2-fluoro-4-(4-methylcyclohexyl)-1-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 139749385
1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
CID 143772631
1-(4-but-3-enylphenyl)-2-fluoro-4-(4-methylcyclohexyl)benzene
CID 139749319
1-(4-ethylphenyl)-2-fluoro-4-[4-[4-(4-methylcyclohexyl)oxybutoxy]cyclohexyl]benzene
CID 59265436
2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylphenyl)phenyl]benzene;methane;molecular hydrogen
CID 161261914
1-(4-but-2-enylphenyl)-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene;methane
CID 158452462
2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]-1-[(E)-pent-3-enyl]benzene
CID 139749267
2-fluoro-4-pent-3-enyl-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 67701116
1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-2-methylbenzene
CID 70950773
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pent-3-enylbenzene
CID 77345418
2-fluoro-1-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]-4-(4-propoxycyclohexyl)benzene
CID 139749323

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5,6-difluoro-4-[(Z)-hex-4-enyl]cyclohexa-1,3-dien-1-yl]phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene?
The IUPAC name of 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) is 1-[4-[5,6-difluoro-4-[(Z)-hex-4-enyl]cyclohexa-1,3-dien-1-yl]phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene.
What is the SMILES notation for 1-[4-[5,6-difluoro-4-[(Z)-hex-4-enyl]cyclohexa-1,3-dien-1-yl]phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene?
The canonical SMILES for 1-[4-[5,6-difluoro-4-[(Z)-hex-4-enyl]cyclohexa-1,3-dien-1-yl]phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene is C/C=C\CCCC1=CC=C(c2ccc(-c3ccc(C4CCC(C)CC4)cc3F)cc2)C(F)C1F.
What is the InChIKey of 1-[4-[5,6-difluoro-4-[(Z)-hex-4-enyl]cyclohexa-1,3-dien-1-yl]phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene?
The InChIKey is UTCUWLBIIZHDKM-ARJAWSKDSA-N. The full InChI is InChI=1S/C31H35F3/c1-3-4-5-6-7-25-16-19-28(31(34)30(25)33)24-14-12-23(13-15-24)27-18-17-26(20-29(27)32)22-10-8-21(2)9-11-22/h3-4,12-22,30-31H,5-11H2,1-2H3/b4-3-.
What are the key properties of 1-[4-[5,6-difluoro-4-[(Z)-hex-4-enyl]cyclohexa-1,3-dien-1-yl]phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene?
1-[4-[5,6-difluoro-4-[(Z)-hex-4-enyl]cyclohexa-1,3-dien-1-yl]phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene has a molecular weight of 464.62 g/mol, XLogP of 9.53, 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-[(Z)-hex-4-enyl]cyclohexa-1,3-dien-1-yl]phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene is sourced from PubChem (CID 143772530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).