5,6-difluoro-5-[(E)-hept-1-enyl]-2-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene

C24H28F2 — CID 142651210

IUPAC5,6-difluoro-5-[(E)-hept-1-enyl]-2-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene
SMILESCCCCC/C=C/C1(F)C=CC(C#Cc2ccc(CCC)cc2)=CC1F
InChIInChI=1S/C24H28F2/c1-3-5-6-7-8-17-24(26)18-16-22(19-23(24)25)15-14-21-12-10-20(9-4-2)11-13-21/h8,10-13,16-19,23H,3-7,9H2,1-2H3/b17-8+
InChIKeyWLBPJQLFEHUAGH-CAOOACKPSA-N
MW354.48 g/mol
LogP6.67
Rot. Bonds7

About 5,6-difluoro-5-[(E)-hept-1-enyl]-2-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene

5,6-difluoro-5-[(E)-hept-1-enyl]-2-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene (PubChem CID 142651210) has the molecular formula C24H28F2 and a molecular weight of 354.48 g/mol. Its IUPAC name is 5,6-difluoro-5-[(E)-hept-1-enyl]-2-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name5,6-difluoro-5-[(E)-hept-1-enyl]-2-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene
PubChem CID142651210
Molecular FormulaC24H28F2
Molecular Weight354.48 g/mol
Exact Mass354.22
IUPAC Name5,6-difluoro-5-[(E)-hept-1-enyl]-2-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene
SMILESCCCCC/C=C/C1(F)C=CC(C#Cc2ccc(CCC)cc2)=CC1F
InChIInChI=1S/C24H28F2/c1-3-5-6-7-8-17-24(26)18-16-22(19-23(24)25)15-14-21-12-10-20(9-4-2)11-13-21/h8,10-13,16-19,23H,3-7,9H2,1-2H3/b17-8+
InChIKeyWLBPJQLFEHUAGH-CAOOACKPSA-N
XLogP6.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.48
LogP ≤ 56.67
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-oct-2-enoxy-4-[2-(4-propylphenyl)ethynyl]benzene
CID 70371988
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-hex-4-enyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 139743480
6-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene
CID 174994516
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 14439222
1-(2-fluoroethynyl)-4-pentylbenzene
CID 18960146
1-pentyl-4-[6-(4-propylphenyl)hex-3-en-1,5-diynyl]benzene
CID 54147822
1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 139764887
1-[3,4-difluoro-6-(4-pentylphenyl)hex-3-en-1,5-diynyl]-4-propylbenzene
CID 54128812
[4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine
CID 150614659
1-(2-decylsulfanylethyl)-4-[2-[4-(2-decylsulfanylethyl)phenyl]ethynyl]benzene
CID 141294019

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-5-[(E)-hept-1-enyl]-2-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene?
The IUPAC name of 5,6-difluoro-5-[(E)-hept-1-enyl]-2-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene (CID 142651210) is 5,6-difluoro-5-[(E)-hept-1-enyl]-2-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene.
What is the SMILES notation for 5,6-difluoro-5-[(E)-hept-1-enyl]-2-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene?
The canonical SMILES for 5,6-difluoro-5-[(E)-hept-1-enyl]-2-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene is CCCCC/C=C/C1(F)C=CC(C#Cc2ccc(CCC)cc2)=CC1F.
What is the InChIKey of 5,6-difluoro-5-[(E)-hept-1-enyl]-2-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene?
The InChIKey is WLBPJQLFEHUAGH-CAOOACKPSA-N. The full InChI is InChI=1S/C24H28F2/c1-3-5-6-7-8-17-24(26)18-16-22(19-23(24)25)15-14-21-12-10-20(9-4-2)11-13-21/h8,10-13,16-19,23H,3-7,9H2,1-2H3/b17-8+.
What are the key properties of 5,6-difluoro-5-[(E)-hept-1-enyl]-2-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene?
5,6-difluoro-5-[(E)-hept-1-enyl]-2-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene has a molecular weight of 354.48 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-5-[(E)-hept-1-enyl]-2-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene is sourced from PubChem (CID 142651210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).