2-[2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]ethynyl]-1,3-difluoro-5-(4-pentylphenyl)benzene

C28H21F7 — CID 59246800

IUPAC2-[2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]ethynyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
SMILESCCCCCc1ccc(-c2cc(F)c(C#Cc3cc(F)c(/C=C/C(F)(F)F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C28H21F7/c1-2-3-4-5-18-6-9-20(10-7-18)21-16-26(31)22(27(32)17-21)11-8-19-14-24(29)23(25(30)15-19)12-13-28(33,34)35/h6-7,9-10,12-17H,2-5H2,1H3/b13-12+
InChIKeyXZMVUBIBSSBUKI-OUKQBFOZSA-N
MW490.46 g/mol
LogP8.62
Rot. Bonds6

About 2-[2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]ethynyl]-1,3-difluoro-5-(4-pentylphenyl)benzene

2-[2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]ethynyl]-1,3-difluoro-5-(4-pentylphenyl)benzene (PubChem CID 59246800) has the molecular formula C28H21F7 and a molecular weight of 490.46 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]ethynyl]-1,3-difluoro-5-(4-pentylphenyl)benzene.

Molecular Properties

Compound Name2-[2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]ethynyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
PubChem CID59246800
Molecular FormulaC28H21F7
Molecular Weight490.46 g/mol
Exact Mass490.15
IUPAC Name2-[2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]ethynyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
SMILESCCCCCc1ccc(-c2cc(F)c(C#Cc3cc(F)c(/C=C/C(F)(F)F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C28H21F7/c1-2-3-4-5-18-6-9-20(10-7-18)21-16-26(31)22(27(32)17-21)11-8-19-14-24(29)23(25(30)15-19)12-13-28(33,34)35/h6-7,9-10,12-17H,2-5H2,1H3/b13-12+
InChIKeyXZMVUBIBSSBUKI-OUKQBFOZSA-N
XLogP8.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.46
LogP ≤ 58.62
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

2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 59247083
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-heptylphenyl)benzene
CID 59247155
1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene
CID 18959970
1,3-difluoro-2-[2-(4-hexylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18959989
2-fluoro-4-[4-(4-pentylphenyl)phenyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247457
1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene
CID 144975667
1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene
CID 54182701
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18960003
5-(4-butylphenyl)-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247475
1,3-difluoro-5-[4-(4-methylphenyl)butyl]-2-(3,3,3-trifluoroprop-1-enyl)benzene
CID 89134649
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]ethynyl]-1,3-difluoro-5-(4-pentylphenyl)benzene?
The IUPAC name of 2-[2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]ethynyl]-1,3-difluoro-5-(4-pentylphenyl)benzene (CID 59246800) is 2-[2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]ethynyl]-1,3-difluoro-5-(4-pentylphenyl)benzene.
What is the SMILES notation for 2-[2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]ethynyl]-1,3-difluoro-5-(4-pentylphenyl)benzene?
The canonical SMILES for 2-[2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]ethynyl]-1,3-difluoro-5-(4-pentylphenyl)benzene is CCCCCc1ccc(-c2cc(F)c(C#Cc3cc(F)c(/C=C/C(F)(F)F)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 2-[2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]ethynyl]-1,3-difluoro-5-(4-pentylphenyl)benzene?
The InChIKey is XZMVUBIBSSBUKI-OUKQBFOZSA-N. The full InChI is InChI=1S/C28H21F7/c1-2-3-4-5-18-6-9-20(10-7-18)21-16-26(31)22(27(32)17-21)11-8-19-14-24(29)23(25(30)15-19)12-13-28(33,34)35/h6-7,9-10,12-17H,2-5H2,1H3/b13-12+.
What are the key properties of 2-[2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]ethynyl]-1,3-difluoro-5-(4-pentylphenyl)benzene?
2-[2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]ethynyl]-1,3-difluoro-5-(4-pentylphenyl)benzene has a molecular weight of 490.46 g/mol, XLogP of 8.62, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]ethynyl]-1,3-difluoro-5-(4-pentylphenyl)benzene is sourced from PubChem (CID 59246800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).