2,3-difluoro-1-[(E)-2-[4-(2-fluoro-4-prop-1-ynylphenyl)phenyl]ethenyl]-4-propylbenzene;molecular hydrogen

C26H27F3 — CID 159123945

IUPAC2,3-difluoro-1-[(E)-2-[4-(2-fluoro-4-prop-1-ynylphenyl)phenyl]ethenyl]-4-propylbenzene;molecular hydrogen
SMILESCC#Cc1ccc(-c2ccc(/C=C/c3ccc(CCC)c(F)c3F)cc2)c(F)c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C26H21F3.3H2/c1-3-5-19-10-16-23(24(27)17-19)20-11-7-18(8-12-20)9-13-22-15-14-21(6-4-2)25(28)26(22)29;;;/h7-17H,4,6H2,1-2H3;3*1H/b13-9+;;;
InChIKeyKGAYDYMZFAOWMC-HUDQUHEVSA-N
MW396.50 g/mol
LogP8.00
Rot. Bonds5

About 2,3-difluoro-1-[(E)-2-[4-(2-fluoro-4-prop-1-ynylphenyl)phenyl]ethenyl]-4-propylbenzene;molecular hydrogen

2,3-difluoro-1-[(E)-2-[4-(2-fluoro-4-prop-1-ynylphenyl)phenyl]ethenyl]-4-propylbenzene;molecular hydrogen (PubChem CID 159123945) has the molecular formula C26H27F3 and a molecular weight of 396.50 g/mol. Its IUPAC name is 2,3-difluoro-1-[(E)-2-[4-(2-fluoro-4-prop-1-ynylphenyl)phenyl]ethenyl]-4-propylbenzene;molecular hydrogen.

Molecular Properties

Compound Name2,3-difluoro-1-[(E)-2-[4-(2-fluoro-4-prop-1-ynylphenyl)phenyl]ethenyl]-4-propylbenzene;molecular hydrogen
PubChem CID159123945
Molecular FormulaC26H27F3
Molecular Weight396.50 g/mol
Exact Mass396.21
IUPAC Name2,3-difluoro-1-[(E)-2-[4-(2-fluoro-4-prop-1-ynylphenyl)phenyl]ethenyl]-4-propylbenzene;molecular hydrogen
SMILESCC#Cc1ccc(-c2ccc(/C=C/c3ccc(CCC)c(F)c3F)cc2)c(F)c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C26H21F3.3H2/c1-3-5-19-10-16-23(24(27)17-19)20-11-7-18(8-12-20)9-13-22-15-14-21(6-4-2)25(28)26(22)29;;;/h7-17H,4,6H2,1-2H3;3*1H/b13-9+;;;
InChIKeyKGAYDYMZFAOWMC-HUDQUHEVSA-N
XLogP8.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.50
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-2-[4-(4-ethyl-3-fluorophenyl)phenyl]ethenyl]-2,3-difluoro-4-propylbenzene
CID 58141784
1-butyl-4-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene
CID 88997553
1-[2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]phenyl]ethenyl]-4-ethyl-2,3-difluorobenzene
CID 77470915
1-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 58141688
1-[(E)-2-[4-(4-ethoxy-2-fluorophenyl)phenyl]ethenyl]-4-ethyl-2,3-difluorobenzene
CID 58141080
2,3-difluoro-1-pentyl-4-[4-(4-prop-1-ynylphenyl)phenyl]benzene
CID 19013841
2-fluoro-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]-1-propylbenzene
CID 22922864
1-[4-[(E)-2-(2,3-difluoro-4-methoxyphenyl)ethenyl]phenyl]-4-(ethoxymethyl)-2,3-difluorobenzene
CID 89139958
2,3-difluoro-1-[2-[4-[(2R)-2-phenylpropyl]phenyl]ethenyl]-4-propylbenzene
CID 58699151
1-[(E)-2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89429683
2,3-difluoro-1-[4-(3-fluoro-4-iodophenyl)phenyl]-4-propylbenzene
CID 10961394
[4-[2-[4-(4-ethoxy-3-fluorophenyl)phenyl]ethenyl]-2,3-difluorophenyl]methanol
CID 76658350

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[(E)-2-[4-(2-fluoro-4-prop-1-ynylphenyl)phenyl]ethenyl]-4-propylbenzene;molecular hydrogen?
The IUPAC name of 2,3-difluoro-1-[(E)-2-[4-(2-fluoro-4-prop-1-ynylphenyl)phenyl]ethenyl]-4-propylbenzene;molecular hydrogen (CID 159123945) is 2,3-difluoro-1-[(E)-2-[4-(2-fluoro-4-prop-1-ynylphenyl)phenyl]ethenyl]-4-propylbenzene;molecular hydrogen.
What is the SMILES notation for 2,3-difluoro-1-[(E)-2-[4-(2-fluoro-4-prop-1-ynylphenyl)phenyl]ethenyl]-4-propylbenzene;molecular hydrogen?
The canonical SMILES for 2,3-difluoro-1-[(E)-2-[4-(2-fluoro-4-prop-1-ynylphenyl)phenyl]ethenyl]-4-propylbenzene;molecular hydrogen is CC#Cc1ccc(-c2ccc(/C=C/c3ccc(CCC)c(F)c3F)cc2)c(F)c1.[H][H].[H][H].[H][H].
What is the InChIKey of 2,3-difluoro-1-[(E)-2-[4-(2-fluoro-4-prop-1-ynylphenyl)phenyl]ethenyl]-4-propylbenzene;molecular hydrogen?
The InChIKey is KGAYDYMZFAOWMC-HUDQUHEVSA-N. The full InChI is InChI=1S/C26H21F3.3H2/c1-3-5-19-10-16-23(24(27)17-19)20-11-7-18(8-12-20)9-13-22-15-14-21(6-4-2)25(28)26(22)29;;;/h7-17H,4,6H2,1-2H3;3*1H/b13-9+;;;.
What are the key properties of 2,3-difluoro-1-[(E)-2-[4-(2-fluoro-4-prop-1-ynylphenyl)phenyl]ethenyl]-4-propylbenzene;molecular hydrogen?
2,3-difluoro-1-[(E)-2-[4-(2-fluoro-4-prop-1-ynylphenyl)phenyl]ethenyl]-4-propylbenzene;molecular hydrogen has a molecular weight of 396.50 g/mol, XLogP of 8.00, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[(E)-2-[4-(2-fluoro-4-prop-1-ynylphenyl)phenyl]ethenyl]-4-propylbenzene;molecular hydrogen is sourced from PubChem (CID 159123945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).