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

C27H22F2 — CID 22112213

IUPAC1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
SMILESCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C)c(F)c3)cc2F)cc1
InChIInChI=1S/C27H22F2/c1-3-4-5-21-8-10-22(11-9-21)14-16-25-17-15-24(19-27(25)29)13-12-23-7-6-20(2)26(28)18-23/h6-11,15,17-19H,3-5H2,1-2H3
InChIKeyJFIZVOZMVIGKQR-UHFFFAOYSA-N
MW384.47 g/mol
LogP6.42
Rot. Bonds3

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

1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene (PubChem CID 22112213) has the molecular formula C27H22F2 and a molecular weight of 384.47 g/mol. Its IUPAC name is 1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
PubChem CID22112213
Molecular FormulaC27H22F2
Molecular Weight384.47 g/mol
Exact Mass384.17
IUPAC Name1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
SMILESCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C)c(F)c3)cc2F)cc1
InChIInChI=1S/C27H22F2/c1-3-4-5-21-8-10-22(11-9-21)14-16-25-17-15-24(19-27(25)29)13-12-23-7-6-20(2)26(28)18-23/h6-11,15,17-19H,3-5H2,1-2H3
InChIKeyJFIZVOZMVIGKQR-UHFFFAOYSA-N
XLogP6.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.47
LogP ≤ 56.42
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-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene
CID 22112209
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112309
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028
1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112243
2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 123846615
4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile
CID 67820029
1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112522
2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112514
1-ethyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112359
2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139859006
6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859425

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene?
The IUPAC name of 1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene (CID 22112213) is 1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene?
The canonical SMILES for 1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene is CCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C)c(F)c3)cc2F)cc1.
What is the InChIKey of 1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene?
The InChIKey is JFIZVOZMVIGKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2/c1-3-4-5-21-8-10-22(11-9-21)14-16-25-17-15-24(19-27(25)29)13-12-23-7-6-20(2)26(28)18-23/h6-11,15,17-19H,3-5H2,1-2H3.
What are the key properties of 1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene?
1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene has a molecular weight of 384.47 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 22112213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).