2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene

C25H20F4 — CID 67683140

IUPAC2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
SMILESCCCCCc1cc(F)c(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2)c(F)c1
InChIInChI=1S/C25H20F4/c1-2-3-4-5-18-14-23(27)21(24(28)15-18)12-8-17-6-9-19(10-7-17)20-11-13-22(26)25(29)16-20/h6-7,9-11,13-16H,2-5H2,1H3
InChIKeyBVLONSOWCHTOSZ-UHFFFAOYSA-N
MW396.43 g/mol
LogP7.04
Rot. Bonds5

About 2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene

2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene (PubChem CID 67683140) has the molecular formula C25H20F4 and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene.

Molecular Properties

Compound Name2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
PubChem CID67683140
Molecular FormulaC25H20F4
Molecular Weight396.43 g/mol
Exact Mass396.15
IUPAC Name2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
SMILESCCCCCc1cc(F)c(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2)c(F)c1
InChIInChI=1S/C25H20F4/c1-2-3-4-5-18-14-23(27)21(24(28)15-18)12-8-17-6-9-19(10-7-17)20-11-13-22(26)25(29)16-20/h6-7,9-11,13-16H,2-5H2,1H3
InChIKeyBVLONSOWCHTOSZ-UHFFFAOYSA-N
XLogP7.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.43
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 67683143
1,3-difluoro-2-[2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethynyl]-5-pentylbenzene
CID 102430609
1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene
CID 171752347
2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene
CID 90364051
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
1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene
CID 54182701
6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene
CID 139846574
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18960003
6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857736
2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847021
2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene
CID 134371361

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene?
The IUPAC name of 2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene (CID 67683140) is 2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene.
What is the SMILES notation for 2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene?
The canonical SMILES for 2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene is CCCCCc1cc(F)c(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2)c(F)c1.
What is the InChIKey of 2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene?
The InChIKey is BVLONSOWCHTOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4/c1-2-3-4-5-18-14-23(27)21(24(28)15-18)12-8-17-6-9-19(10-7-17)20-11-13-22(26)25(29)16-20/h6-7,9-11,13-16H,2-5H2,1H3.
What are the key properties of 2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene?
2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene has a molecular weight of 396.43 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene is sourced from PubChem (CID 67683140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).