1-[4-[2,3-difluoro-4-[(E)-pent-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-pent-1-enyl]benzene

C26H22F4 — CID 139688480

IUPAC1-[4-[2,3-difluoro-4-[(E)-pent-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-pent-1-enyl]benzene
SMILESCCC/C=C/c1ccc(C#CC#Cc2ccc(/C=C/CCC)c(F)c2F)c(F)c1F
InChIInChI=1S/C26H22F4/c1-3-5-7-11-19-15-17-21(25(29)23(19)27)13-9-10-14-22-18-16-20(12-8-6-4-2)24(28)26(22)30/h7-8,11-12,15-18H,3-6H2,1-2H3/b11-7+,12-8+
InChIKeyZAXLFJMAGBRQBB-MKICQXMISA-N
MW410.45 g/mol
LogP7.27
Rot. Bonds6

About 1-[4-[2,3-difluoro-4-[(E)-pent-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-pent-1-enyl]benzene

1-[4-[2,3-difluoro-4-[(E)-pent-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-pent-1-enyl]benzene (PubChem CID 139688480) has the molecular formula C26H22F4 and a molecular weight of 410.45 g/mol. Its IUPAC name is 1-[4-[2,3-difluoro-4-[(E)-pent-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-pent-1-enyl]benzene.

Molecular Properties

Compound Name1-[4-[2,3-difluoro-4-[(E)-pent-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-pent-1-enyl]benzene
PubChem CID139688480
Molecular FormulaC26H22F4
Molecular Weight410.45 g/mol
Exact Mass410.17
IUPAC Name1-[4-[2,3-difluoro-4-[(E)-pent-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-pent-1-enyl]benzene
SMILESCCC/C=C/c1ccc(C#CC#Cc2ccc(/C=C/CCC)c(F)c2F)c(F)c1F
InChIInChI=1S/C26H22F4/c1-3-5-7-11-19-15-17-21(25(29)23(19)27)13-9-10-14-22-18-16-20(12-8-6-4-2)24(28)26(22)30/h7-8,11-12,15-18H,3-6H2,1-2H3/b11-7+,12-8+
InChIKeyZAXLFJMAGBRQBB-MKICQXMISA-N
XLogP7.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,3-difluoro-4-[(E)-pent-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-pent-1-enyl]benzene?
The IUPAC name of 1-[4-[2,3-difluoro-4-[(E)-pent-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-pent-1-enyl]benzene (CID 139688480) is 1-[4-[2,3-difluoro-4-[(E)-pent-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-pent-1-enyl]benzene.
What is the SMILES notation for 1-[4-[2,3-difluoro-4-[(E)-pent-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-pent-1-enyl]benzene?
The canonical SMILES for 1-[4-[2,3-difluoro-4-[(E)-pent-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-pent-1-enyl]benzene is CCC/C=C/c1ccc(C#CC#Cc2ccc(/C=C/CCC)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-[4-[2,3-difluoro-4-[(E)-pent-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-pent-1-enyl]benzene?
The InChIKey is ZAXLFJMAGBRQBB-MKICQXMISA-N. The full InChI is InChI=1S/C26H22F4/c1-3-5-7-11-19-15-17-21(25(29)23(19)27)13-9-10-14-22-18-16-20(12-8-6-4-2)24(28)26(22)30/h7-8,11-12,15-18H,3-6H2,1-2H3/b11-7+,12-8+.
What are the key properties of 1-[4-[2,3-difluoro-4-[(E)-pent-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-pent-1-enyl]benzene?
1-[4-[2,3-difluoro-4-[(E)-pent-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-pent-1-enyl]benzene has a molecular weight of 410.45 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,3-difluoro-4-[(E)-pent-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-pent-1-enyl]benzene is sourced from PubChem (CID 139688480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).