1-fluoro-4-[4-[2-(4-pent-3-enylphenyl)ethynyl]phenyl]benzene

C25H21F — CID 139754130

IUPAC1-fluoro-4-[4-[2-(4-pent-3-enylphenyl)ethynyl]phenyl]benzene
SMILESCC=CCCc1ccc(C#Cc2ccc(-c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C25H21F/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)24-16-18-25(26)19-17-24/h2-3,6-9,12-19H,4-5H2,1H3
InChIKeyVDGFFPJAPDZRRX-UHFFFAOYSA-N
MW340.44 g/mol
LogP6.40
Rot. Bonds4

About 1-fluoro-4-[4-[2-(4-pent-3-enylphenyl)ethynyl]phenyl]benzene

1-fluoro-4-[4-[2-(4-pent-3-enylphenyl)ethynyl]phenyl]benzene (PubChem CID 139754130) has the molecular formula C25H21F and a molecular weight of 340.44 g/mol. Its IUPAC name is 1-fluoro-4-[4-[2-(4-pent-3-enylphenyl)ethynyl]phenyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[4-[2-(4-pent-3-enylphenyl)ethynyl]phenyl]benzene
PubChem CID139754130
Molecular FormulaC25H21F
Molecular Weight340.44 g/mol
Exact Mass340.16
IUPAC Name1-fluoro-4-[4-[2-(4-pent-3-enylphenyl)ethynyl]phenyl]benzene
SMILESCC=CCCc1ccc(C#Cc2ccc(-c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C25H21F/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)24-16-18-25(26)19-17-24/h2-3,6-9,12-19H,4-5H2,1H3
InChIKeyVDGFFPJAPDZRRX-UHFFFAOYSA-N
XLogP6.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.44
LogP ≤ 56.40
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

2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene
CID 139799013
1-pent-3-enyl-4-(4-pent-3-enylphenyl)benzene
CID 76695097
2-fluoro-4-methyl-1-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene
CID 139764838
2-fluoro-6-[2-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
CID 139857042
1,2,3-trifluoro-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
CID 139857279
1-fluoro-2-[(E)-pent-3-enyl]-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
CID 139876924
1,2,3-trifluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene
CID 139799028
1-[2-[4-[(E)-hex-3-enyl]phenyl]ethynyl]-4-(4-methylphenyl)benzene
CID 139764861
1-fluoro-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-6-[(E)-pent-3-enyl]naphthalene
CID 139875847
5-[2-(4-but-3-enylphenyl)ethynyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
CID 139799035
2-(4-ethylphenyl)-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139875768
1-[4-[(E)-but-2-enyl]phenyl]-4-[(E)-4-[4-[(E)-pent-3-enyl]phenyl]but-2-enyl]benzene
CID 140774680

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[4-[2-(4-pent-3-enylphenyl)ethynyl]phenyl]benzene?
The IUPAC name of 1-fluoro-4-[4-[2-(4-pent-3-enylphenyl)ethynyl]phenyl]benzene (CID 139754130) is 1-fluoro-4-[4-[2-(4-pent-3-enylphenyl)ethynyl]phenyl]benzene.
What is the SMILES notation for 1-fluoro-4-[4-[2-(4-pent-3-enylphenyl)ethynyl]phenyl]benzene?
The canonical SMILES for 1-fluoro-4-[4-[2-(4-pent-3-enylphenyl)ethynyl]phenyl]benzene is CC=CCCc1ccc(C#Cc2ccc(-c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of 1-fluoro-4-[4-[2-(4-pent-3-enylphenyl)ethynyl]phenyl]benzene?
The InChIKey is VDGFFPJAPDZRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)24-16-18-25(26)19-17-24/h2-3,6-9,12-19H,4-5H2,1H3.
What are the key properties of 1-fluoro-4-[4-[2-(4-pent-3-enylphenyl)ethynyl]phenyl]benzene?
1-fluoro-4-[4-[2-(4-pent-3-enylphenyl)ethynyl]phenyl]benzene has a molecular weight of 340.44 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[4-[2-(4-pent-3-enylphenyl)ethynyl]phenyl]benzene is sourced from PubChem (CID 139754130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).