1-(4-but-2-enylphenyl)-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene;methane

C30H35F — CID 158452462

IUPAC1-(4-but-2-enylphenyl)-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene;methane
SMILESC.CC=CCc1ccc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3)cc2F)cc1
InChIInChI=1S/C29H31F.CH4/c1-3-4-5-22-8-12-26(13-9-22)28-19-18-27(20-29(28)30)25-16-14-24(15-17-25)23-10-6-21(2)7-11-23;/h3-4,8-9,12-21,23H,5-7,10-11H2,1-2H3;1H4
InChIKeyHEDYMVCVITVWNK-UHFFFAOYSA-N
MW414.61 g/mol
LogP9.21
Rot. Bonds5

About 1-(4-but-2-enylphenyl)-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene;methane

1-(4-but-2-enylphenyl)-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene;methane (PubChem CID 158452462) has the molecular formula C30H35F and a molecular weight of 414.61 g/mol. Its IUPAC name is 1-(4-but-2-enylphenyl)-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene;methane.

Molecular Properties

Compound Name1-(4-but-2-enylphenyl)-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene;methane
PubChem CID158452462
Molecular FormulaC30H35F
Molecular Weight414.61 g/mol
Exact Mass414.27
IUPAC Name1-(4-but-2-enylphenyl)-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene;methane
SMILESC.CC=CCc1ccc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3)cc2F)cc1
InChIInChI=1S/C29H31F.CH4/c1-3-4-5-22-8-12-26(13-9-22)28-19-18-27(20-29(28)30)25-16-14-24(15-17-25)23-10-6-21(2)7-11-23;/h3-4,8-9,12-21,23H,5-7,10-11H2,1-2H3;1H4
InChIKeyHEDYMVCVITVWNK-UHFFFAOYSA-N
XLogP9.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.61
LogP ≤ 59.21
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
4-(4-but-2-enylphenyl)-2-fluoro-1-(4-methylphenyl)benzene
CID 59307258
1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
CID 143772631
S-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]thiohydroxylamine
CID 145312714
2,3-difluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-(4-prop-2-enylphenyl)benzene
CID 59791157
1-[4-[3-fluoro-4-(4-methylphenyl)phenyl]phenyl]-4-methylcycloheptane
CID 123946617
2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]-1-[(E)-pent-3-enyl]benzene
CID 139749267
1-(4-ethynylphenyl)-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 89374985
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
2-fluoro-4-pent-3-enyl-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 67701116
2-fluoro-1-(3-fluoro-4-methoxyphenyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene;fluoromethane
CID 123561678

Frequently Asked Questions

What is the IUPAC name of 1-(4-but-2-enylphenyl)-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene;methane?
The IUPAC name of 1-(4-but-2-enylphenyl)-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene;methane (CID 158452462) is 1-(4-but-2-enylphenyl)-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene;methane.
What is the SMILES notation for 1-(4-but-2-enylphenyl)-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene;methane?
The canonical SMILES for 1-(4-but-2-enylphenyl)-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene;methane is C.CC=CCc1ccc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3)cc2F)cc1.
What is the InChIKey of 1-(4-but-2-enylphenyl)-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene;methane?
The InChIKey is HEDYMVCVITVWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F.CH4/c1-3-4-5-22-8-12-26(13-9-22)28-19-18-27(20-29(28)30)25-16-14-24(15-17-25)23-10-6-21(2)7-11-23;/h3-4,8-9,12-21,23H,5-7,10-11H2,1-2H3;1H4.
What are the key properties of 1-(4-but-2-enylphenyl)-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene;methane?
1-(4-but-2-enylphenyl)-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene;methane has a molecular weight of 414.61 g/mol, XLogP of 9.21, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-2-enylphenyl)-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene;methane is sourced from PubChem (CID 158452462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).