1-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-4-[2-(4-methylphenyl)ethynyl]benzene

C26H28F2 — CID 67589129

IUPAC1-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-4-[2-(4-methylphenyl)ethynyl]benzene
SMILESCCCC1CCC(/C(F)=C(\F)c2ccc(C#Cc3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C26H28F2/c1-3-4-20-11-15-23(16-12-20)25(27)26(28)24-17-13-22(14-18-24)10-9-21-7-5-19(2)6-8-21/h5-8,13-14,17-18,20,23H,3-4,11-12,15-16H2,1-2H3/b26-25+
InChIKeyHCKVXXMJWSOJFW-OCEACIFDSA-N
MW378.51 g/mol
LogP7.61
Rot. Bonds4

About 1-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-4-[2-(4-methylphenyl)ethynyl]benzene

1-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-4-[2-(4-methylphenyl)ethynyl]benzene (PubChem CID 67589129) has the molecular formula C26H28F2 and a molecular weight of 378.51 g/mol. Its IUPAC name is 1-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-4-[2-(4-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-4-[2-(4-methylphenyl)ethynyl]benzene
PubChem CID67589129
Molecular FormulaC26H28F2
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name1-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-4-[2-(4-methylphenyl)ethynyl]benzene
SMILESCCCC1CCC(/C(F)=C(\F)c2ccc(C#Cc3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C26H28F2/c1-3-4-20-11-15-23(16-12-20)25(27)26(28)24-17-13-22(14-18-24)10-9-21-7-5-19(2)6-8-21/h5-8,13-14,17-18,20,23H,3-4,11-12,15-16H2,1-2H3/b26-25+
InChIKeyHCKVXXMJWSOJFW-OCEACIFDSA-N
XLogP7.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-4-[2-(4-methylphenyl)ethyl]benzene
CID 67590195
4-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]benzaldehyde
CID 139686999
1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 20683446
5-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-2,2-difluoro-1,3-benzodioxole
CID 139968718
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 20625390
1-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-4-[2-[4-[(2R)-2-phenylpropyl]phenyl]ethenyl]benzene
CID 58698946
1-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-4-(4-ethylcyclohexyl)benzene
CID 139790691
1-[(E)-1,2-difluoro-4-(4-propylphenyl)but-1-en-3-ynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 86748682
[1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-trimethylsilane
CID 54125156
6-[2-(4-ethylcyclohexyl)-1,2-difluoroethenyl]-1-fluoro-2-propylnaphthalene
CID 139861695
4-[4-[3-[3-[4-(4-cyanophenyl)phenyl]-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]phenyl]benzonitrile
CID 67863775
1-(4-pentylcyclohexyl)-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene
CID 123660375

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-4-[2-(4-methylphenyl)ethynyl]benzene?
The IUPAC name of 1-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-4-[2-(4-methylphenyl)ethynyl]benzene (CID 67589129) is 1-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-4-[2-(4-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-4-[2-(4-methylphenyl)ethynyl]benzene?
The canonical SMILES for 1-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-4-[2-(4-methylphenyl)ethynyl]benzene is CCCC1CCC(/C(F)=C(\F)c2ccc(C#Cc3ccc(C)cc3)cc2)CC1.
What is the InChIKey of 1-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-4-[2-(4-methylphenyl)ethynyl]benzene?
The InChIKey is HCKVXXMJWSOJFW-OCEACIFDSA-N. The full InChI is InChI=1S/C26H28F2/c1-3-4-20-11-15-23(16-12-20)25(27)26(28)24-17-13-22(14-18-24)10-9-21-7-5-19(2)6-8-21/h5-8,13-14,17-18,20,23H,3-4,11-12,15-16H2,1-2H3/b26-25+.
What are the key properties of 1-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-4-[2-(4-methylphenyl)ethynyl]benzene?
1-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-4-[2-(4-methylphenyl)ethynyl]benzene has a molecular weight of 378.51 g/mol, XLogP of 7.61, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-4-[2-(4-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 67589129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).