1-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene

C33H39F — CID 19906956

IUPAC1-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(/C=C/c4ccc(CC)cc4)cc3)c(F)c2)CC1
InChIInChI=1S/C33H39F/c1-3-5-6-7-26-14-18-29(19-15-26)31-22-23-32(33(34)24-31)30-20-16-28(17-21-30)13-12-27-10-8-25(4-2)9-11-27/h8-13,16-17,20-24,26,29H,3-7,14-15,18-19H2,1-2H3/b13-12+
InChIKeyCLWHEECNMPGEDF-OUKQBFOZSA-N
MW454.67 g/mol
LogP10.08
Rot. Bonds9

About 1-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene

1-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene (PubChem CID 19906956) has the molecular formula C33H39F and a molecular weight of 454.67 g/mol. Its IUPAC name is 1-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene.

Molecular Properties

Compound Name1-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
PubChem CID19906956
Molecular FormulaC33H39F
Molecular Weight454.67 g/mol
Exact Mass454.30
IUPAC Name1-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(/C=C/c4ccc(CC)cc4)cc3)c(F)c2)CC1
InChIInChI=1S/C33H39F/c1-3-5-6-7-26-14-18-29(19-15-26)31-22-23-32(33(34)24-31)30-20-16-28(17-21-30)13-12-27-10-8-25(4-2)9-11-27/h8-13,16-17,20-24,26,29H,3-7,14-15,18-19H2,1-2H3/b13-12+
InChIKeyCLWHEECNMPGEDF-OUKQBFOZSA-N
XLogP10.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.67
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919
4-[4-(4-butylcyclohexyl)phenyl]-2-fluoro-1-(4-propylphenyl)benzene;1-(4-ethylphenyl)-2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene;2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(4-propylphenyl)benzene;molecular hydrogen
CID 158616323
4-(4-but-3-enylcyclohexyl)-1-(4-ethylphenyl)-2-fluorobenzene
CID 140843040
1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 67901195
CID 19609431
CID 19609431
1-ethyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]benzene
CID 20654382
tris(4-(4-butylcyclohexyl)-2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]benzene);bis(4-(4-ethylcyclohexyl)-2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]benzene);tris(2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-(4-pentylcyclohexyl)benzene);bis(2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-(4-propylcyclohexyl)benzene);methane
CID 157086367
5-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-2-(trifluoromethyl)pyridine
CID 19765365
2,3-difluoro-5-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]pyridine
CID 67688098
(4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate
CID 18596409
2-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155655000

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene?
The IUPAC name of 1-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene (CID 19906956) is 1-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene.
What is the SMILES notation for 1-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene?
The canonical SMILES for 1-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene is CCCCCC1CCC(c2ccc(-c3ccc(/C=C/c4ccc(CC)cc4)cc3)c(F)c2)CC1.
What is the InChIKey of 1-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene?
The InChIKey is CLWHEECNMPGEDF-OUKQBFOZSA-N. The full InChI is InChI=1S/C33H39F/c1-3-5-6-7-26-14-18-29(19-15-26)31-22-23-32(33(34)24-31)30-20-16-28(17-21-30)13-12-27-10-8-25(4-2)9-11-27/h8-13,16-17,20-24,26,29H,3-7,14-15,18-19H2,1-2H3/b13-12+.
What are the key properties of 1-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene?
1-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene has a molecular weight of 454.67 g/mol, XLogP of 10.08, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene is sourced from PubChem (CID 19906956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).