1-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2,3-difluoro-4-methylbenzene

C25H20F2 — CID 139764850

IUPAC1-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2,3-difluoro-4-methylbenzene
SMILESC=CCCc1ccc(C#Cc2ccc(-c3ccc(C)c(F)c3F)cc2)cc1
InChIInChI=1S/C25H20F2/c1-3-4-5-19-7-9-20(10-8-19)11-12-21-13-15-22(16-14-21)23-17-6-18(2)24(26)25(23)27/h3,6-10,13-17H,1,4-5H2,2H3
InChIKeyCOGNRFCTFRKZOQ-UHFFFAOYSA-N
MW358.43 g/mol
LogP6.46
Rot. Bonds4

About 1-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2,3-difluoro-4-methylbenzene

1-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2,3-difluoro-4-methylbenzene (PubChem CID 139764850) has the molecular formula C25H20F2 and a molecular weight of 358.43 g/mol. Its IUPAC name is 1-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2,3-difluoro-4-methylbenzene
PubChem CID139764850
Molecular FormulaC25H20F2
Molecular Weight358.43 g/mol
Exact Mass358.15
IUPAC Name1-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2,3-difluoro-4-methylbenzene
SMILESC=CCCc1ccc(C#Cc2ccc(-c3ccc(C)c(F)c3F)cc2)cc1
InChIInChI=1S/C25H20F2/c1-3-4-5-19-7-9-20(10-8-19)11-12-21-13-15-22(16-14-21)23-17-6-18(2)24(26)25(23)27/h3,6-10,13-17H,1,4-5H2,2H3
InChIKeyCOGNRFCTFRKZOQ-UHFFFAOYSA-N
XLogP6.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.43
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene
CID 139799047
1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607362
2,3-difluoro-1-methyl-4-[4-(4-pent-4-enoxyphenyl)phenyl]benzene
CID 69030505
4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene
CID 70210129
5-[2-(4-but-3-enylphenyl)ethynyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
CID 139799035
1-[4-(4-ethylphenyl)phenyl]-2,3-difluoro-4-methylbenzene
CID 147217763
1-[2-(4-but-3-enylphenyl)ethynyl]-4-ethoxy-2,3-difluorobenzene
CID 139767130
5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 67683002
1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene
CID 20621671
1-(4-but-3-enylphenyl)-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 139749327
6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene
CID 139876900
2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139877478

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2,3-difluoro-4-methylbenzene?
The IUPAC name of 1-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2,3-difluoro-4-methylbenzene (CID 139764850) is 1-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2,3-difluoro-4-methylbenzene.
What is the SMILES notation for 1-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2,3-difluoro-4-methylbenzene?
The canonical SMILES for 1-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2,3-difluoro-4-methylbenzene is C=CCCc1ccc(C#Cc2ccc(-c3ccc(C)c(F)c3F)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2,3-difluoro-4-methylbenzene?
The InChIKey is COGNRFCTFRKZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2/c1-3-4-5-19-7-9-20(10-8-19)11-12-21-13-15-22(16-14-21)23-17-6-18(2)24(26)25(23)27/h3,6-10,13-17H,1,4-5H2,2H3.
What are the key properties of 1-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2,3-difluoro-4-methylbenzene?
1-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2,3-difluoro-4-methylbenzene has a molecular weight of 358.43 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2,3-difluoro-4-methylbenzene is sourced from PubChem (CID 139764850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).