5-[2-(4-but-3-enylphenyl)ethynyl]-1,3-difluoro-2-(4-fluorophenyl)benzene

C24H17F3 — CID 139799035

IUPAC5-[2-(4-but-3-enylphenyl)ethynyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
SMILESC=CCCc1ccc(C#Cc2cc(F)c(-c3ccc(F)cc3)c(F)c2)cc1
InChIInChI=1S/C24H17F3/c1-2-3-4-17-5-7-18(8-6-17)9-10-19-15-22(26)24(23(27)16-19)20-11-13-21(25)14-12-20/h2,5-8,11-16H,1,3-4H2
InChIKeyDMFMEMCAUJGINB-UHFFFAOYSA-N
MW362.39 g/mol
LogP6.29
Rot. Bonds4

About 5-[2-(4-but-3-enylphenyl)ethynyl]-1,3-difluoro-2-(4-fluorophenyl)benzene

5-[2-(4-but-3-enylphenyl)ethynyl]-1,3-difluoro-2-(4-fluorophenyl)benzene (PubChem CID 139799035) has the molecular formula C24H17F3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 5-[2-(4-but-3-enylphenyl)ethynyl]-1,3-difluoro-2-(4-fluorophenyl)benzene.

Molecular Properties

Compound Name5-[2-(4-but-3-enylphenyl)ethynyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
PubChem CID139799035
Molecular FormulaC24H17F3
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name5-[2-(4-but-3-enylphenyl)ethynyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
SMILESC=CCCc1ccc(C#Cc2cc(F)c(-c3ccc(F)cc3)c(F)c2)cc1
InChIInChI=1S/C24H17F3/c1-2-3-4-17-5-7-18(8-6-17)9-10-19-15-22(26)24(23(27)16-19)20-11-13-21(25)14-12-20/h2,5-8,11-16H,1,3-4H2
InChIKeyDMFMEMCAUJGINB-UHFFFAOYSA-N
XLogP6.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.39
LogP ≤ 56.29
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

1,3-difluoro-5-[2-(4-hex-5-enylphenyl)ethynyl]-2-(3,4,5-trifluorophenyl)benzene
CID 139799022
4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene
CID 139799047
4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene
CID 70210129
1-but-3-enyl-4-(4-fluorophenyl)benzene
CID 59812328
2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858422
1,2,3-trifluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]benzene
CID 139750868
1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene
CID 139730121
2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene
CID 139799013
1-fluoro-4-[4-[2-(4-pent-3-enylphenyl)ethynyl]phenyl]benzene
CID 139754130
5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 67683002
1-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 139764850
2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139857027

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-but-3-enylphenyl)ethynyl]-1,3-difluoro-2-(4-fluorophenyl)benzene?
The IUPAC name of 5-[2-(4-but-3-enylphenyl)ethynyl]-1,3-difluoro-2-(4-fluorophenyl)benzene (CID 139799035) is 5-[2-(4-but-3-enylphenyl)ethynyl]-1,3-difluoro-2-(4-fluorophenyl)benzene.
What is the SMILES notation for 5-[2-(4-but-3-enylphenyl)ethynyl]-1,3-difluoro-2-(4-fluorophenyl)benzene?
The canonical SMILES for 5-[2-(4-but-3-enylphenyl)ethynyl]-1,3-difluoro-2-(4-fluorophenyl)benzene is C=CCCc1ccc(C#Cc2cc(F)c(-c3ccc(F)cc3)c(F)c2)cc1.
What is the InChIKey of 5-[2-(4-but-3-enylphenyl)ethynyl]-1,3-difluoro-2-(4-fluorophenyl)benzene?
The InChIKey is DMFMEMCAUJGINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3/c1-2-3-4-17-5-7-18(8-6-17)9-10-19-15-22(26)24(23(27)16-19)20-11-13-21(25)14-12-20/h2,5-8,11-16H,1,3-4H2.
What are the key properties of 5-[2-(4-but-3-enylphenyl)ethynyl]-1,3-difluoro-2-(4-fluorophenyl)benzene?
5-[2-(4-but-3-enylphenyl)ethynyl]-1,3-difluoro-2-(4-fluorophenyl)benzene has a molecular weight of 362.39 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-but-3-enylphenyl)ethynyl]-1,3-difluoro-2-(4-fluorophenyl)benzene is sourced from PubChem (CID 139799035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).