2-fluoro-1-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene

C26H20F2 — CID 22112209

IUPAC2-fluoro-1-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene
SMILESCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C26H20F2/c1-3-4-20-7-9-21(10-8-20)11-12-23-14-16-24(26(28)18-23)15-13-22-6-5-19(2)25(27)17-22/h5-10,14,16-18H,3-4H2,1-2H3
InChIKeyKQMDPKXYKJBTDM-UHFFFAOYSA-N
MW370.44 g/mol
LogP6.03
Rot. Bonds2

About 2-fluoro-1-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene

2-fluoro-1-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene (PubChem CID 22112209) has the molecular formula C26H20F2 and a molecular weight of 370.44 g/mol. Its IUPAC name is 2-fluoro-1-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene
PubChem CID22112209
Molecular FormulaC26H20F2
Molecular Weight370.44 g/mol
Exact Mass370.15
IUPAC Name2-fluoro-1-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene
SMILESCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C26H20F2/c1-3-4-20-7-9-21(10-8-20)11-12-23-14-16-24(26(28)18-23)15-13-22-6-5-19(2)25(27)17-22/h5-10,14,16-18H,3-4H2,1-2H3
InChIKeyKQMDPKXYKJBTDM-UHFFFAOYSA-N
XLogP6.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.44
LogP ≤ 56.03
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

2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 123846615
1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112213
1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112309
4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 54294239
2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-1-(2-phenylethynyl)benzene
CID 59927833
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
2-fluoro-1-[2-[4-(4-methylphenyl)phenyl]ethynyl]-4-propylbenzene
CID 163541849
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028
2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene
CID 22112477
2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112514
2,3-difluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene
CID 139846949
1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112243

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene?
The IUPAC name of 2-fluoro-1-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene (CID 22112209) is 2-fluoro-1-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene.
What is the SMILES notation for 2-fluoro-1-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene?
The canonical SMILES for 2-fluoro-1-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene is CCCc1ccc(C#Cc2ccc(C#Cc3ccc(C)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-1-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene?
The InChIKey is KQMDPKXYKJBTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2/c1-3-4-20-7-9-21(10-8-20)11-12-23-14-16-24(26(28)18-23)15-13-22-6-5-19(2)25(27)17-22/h5-10,14,16-18H,3-4H2,1-2H3.
What are the key properties of 2-fluoro-1-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene?
2-fluoro-1-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene has a molecular weight of 370.44 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene is sourced from PubChem (CID 22112209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).