1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene

C29H29F3 — CID 143772631

IUPAC1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
SMILESC/C=C\Cc1ccc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C29H29F3/c1-3-4-5-23-14-17-26(29(32)28(23)31)22-12-10-21(11-13-22)25-16-15-24(18-27(25)30)20-8-6-19(2)7-9-20/h3-4,10-20H,5-9H2,1-2H3/b4-3-
InChIKeyFSNVTVQPCTYPOO-ARJAWSKDSA-N
MW434.55 g/mol
LogP8.85
Rot. Bonds5

About 1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene

1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene (PubChem CID 143772631) has the molecular formula C29H29F3 and a molecular weight of 434.55 g/mol. Its IUPAC name is 1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene.

Molecular Properties

Compound Name1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
PubChem CID143772631
Molecular FormulaC29H29F3
Molecular Weight434.55 g/mol
Exact Mass434.22
IUPAC Name1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
SMILESC/C=C\Cc1ccc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C29H29F3/c1-3-4-5-23-14-17-26(29(32)28(23)31)22-12-10-21(11-13-22)25-16-15-24(18-27(25)30)20-8-6-19(2)7-9-20/h3-4,10-20H,5-9H2,1-2H3/b4-3-
InChIKeyFSNVTVQPCTYPOO-ARJAWSKDSA-N
XLogP8.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(4-methylcyclohexyl)-1-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 139749385
1-(4-but-2-enylphenyl)-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene;methane
CID 158452462
1-but-2-enyl-4-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluorobenzene
CID 57063698
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octylbenzene
CID 143772763
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pent-3-enylbenzene
CID 77345418
1-(4-tert-butylphenyl)-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
CID 91439286
2,3-difluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene
CID 118858786
5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]oxane
CID 67733316
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 67737471
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 88998143
2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylphenyl)phenyl]benzene;methane;molecular hydrogen
CID 161261914
2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]aniline
CID 142540997

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene?
The IUPAC name of 1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene (CID 143772631) is 1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene.
What is the SMILES notation for 1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene?
The canonical SMILES for 1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene is C/C=C\Cc1ccc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3F)cc2)c(F)c1F.
What is the InChIKey of 1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene?
The InChIKey is FSNVTVQPCTYPOO-ARJAWSKDSA-N. The full InChI is InChI=1S/C29H29F3/c1-3-4-5-23-14-17-26(29(32)28(23)31)22-12-10-21(11-13-22)25-16-15-24(18-27(25)30)20-8-6-19(2)7-9-20/h3-4,10-20H,5-9H2,1-2H3/b4-3-.
What are the key properties of 1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene?
1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene has a molecular weight of 434.55 g/mol, XLogP of 8.85, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene is sourced from PubChem (CID 143772631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).