5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene

C24H18F4 — CID 67683143

IUPAC5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene
SMILESCCCCc1cc(F)c(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2)c(F)c1
InChIInChI=1S/C24H18F4/c1-2-3-4-17-13-22(26)20(23(27)14-17)11-7-16-5-8-18(9-6-16)19-10-12-21(25)24(28)15-19/h5-6,8-10,12-15H,2-4H2,1H3
InChIKeyUDFWIEBHQKQKKR-UHFFFAOYSA-N
MW382.40 g/mol
LogP6.65
Rot. Bonds4

About 5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene

5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene (PubChem CID 67683143) has the molecular formula C24H18F4 and a molecular weight of 382.40 g/mol. Its IUPAC name is 5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene
PubChem CID67683143
Molecular FormulaC24H18F4
Molecular Weight382.40 g/mol
Exact Mass382.13
IUPAC Name5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene
SMILESCCCCc1cc(F)c(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2)c(F)c1
InChIInChI=1S/C24H18F4/c1-2-3-4-17-13-22(26)20(23(27)14-17)11-7-16-5-8-18(9-6-16)19-10-12-21(25)24(28)15-19/h5-6,8-10,12-15H,2-4H2,1H3
InChIKeyUDFWIEBHQKQKKR-UHFFFAOYSA-N
XLogP6.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.40
LogP ≤ 56.65
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-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 67683140
2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene
CID 90364051
1,3-difluoro-2-[2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethynyl]-5-pentylbenzene
CID 102430609
6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857736
1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene
CID 171752347
5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene
CID 54272628
2-(4-butylphenyl)-6-[2-(2-fluoro-6-methyl-4-naphthalen-2-ylphenyl)ethynyl]naphthalene
CID 134377988
2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]naphthalene
CID 134377861
2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]-6-methylnaphthalene
CID 134376175
1,3-difluoro-2-[2-(4-hexylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18959989
1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene
CID 18959970
6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene
CID 139846574

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene?
The IUPAC name of 5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene (CID 67683143) is 5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene?
The canonical SMILES for 5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene is CCCCc1cc(F)c(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2)c(F)c1.
What is the InChIKey of 5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene?
The InChIKey is UDFWIEBHQKQKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4/c1-2-3-4-17-13-22(26)20(23(27)14-17)11-7-16-5-8-18(9-6-16)19-10-12-21(25)24(28)15-19/h5-6,8-10,12-15H,2-4H2,1H3.
What are the key properties of 5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene?
5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene has a molecular weight of 382.40 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene is sourced from PubChem (CID 67683143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).