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

C28H28F2 — CID 139688448

IUPAC2-fluoro-4-[4-[3-fluoro-4-[(E)-hex-1-enyl]phenyl]buta-1,3-diynyl]-1-[(E)-hex-1-enyl]benzene
SMILESCCCC/C=C/c1ccc(C#CC#Cc2ccc(/C=C/CCCC)c(F)c2)cc1F
InChIInChI=1S/C28H28F2/c1-3-5-7-9-15-25-19-17-23(21-27(25)29)13-11-12-14-24-18-20-26(28(30)22-24)16-10-8-6-4-2/h9-10,15-22H,3-8H2,1-2H3/b15-9+,16-10+
InChIKeyDJULVTDWWOTDID-KAVGSWPWSA-N
MW402.53 g/mol
LogP7.77
Rot. Bonds8

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

2-fluoro-4-[4-[3-fluoro-4-[(E)-hex-1-enyl]phenyl]buta-1,3-diynyl]-1-[(E)-hex-1-enyl]benzene (PubChem CID 139688448) has the molecular formula C28H28F2 and a molecular weight of 402.53 g/mol. Its IUPAC name is 2-fluoro-4-[4-[3-fluoro-4-[(E)-hex-1-enyl]phenyl]buta-1,3-diynyl]-1-[(E)-hex-1-enyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-[4-[3-fluoro-4-[(E)-hex-1-enyl]phenyl]buta-1,3-diynyl]-1-[(E)-hex-1-enyl]benzene
PubChem CID139688448
Molecular FormulaC28H28F2
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name2-fluoro-4-[4-[3-fluoro-4-[(E)-hex-1-enyl]phenyl]buta-1,3-diynyl]-1-[(E)-hex-1-enyl]benzene
SMILESCCCC/C=C/c1ccc(C#CC#Cc2ccc(/C=C/CCCC)c(F)c2)cc1F
InChIInChI=1S/C28H28F2/c1-3-5-7-9-15-25-19-17-23(21-27(25)29)13-11-12-14-24-18-20-26(28(30)22-24)16-10-8-6-4-2/h9-10,15-22H,3-8H2,1-2H3/b15-9+,16-10+
InChIKeyDJULVTDWWOTDID-KAVGSWPWSA-N
XLogP7.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 57.77
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

1-[4-[2,3-difluoro-4-[(E)-non-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene
CID 139688503
2-fluoro-1-[4-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]buta-1,3-diynyl]-4-[(E)-oct-1-enyl]benzene
CID 139688497
2-[(E)-hept-1-enyl]-5-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]buta-1,3-diynyl]pyridine
CID 139688463
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
2-[(E)-hex-1-enyl]cycloprop-2-en-1-one
CID 10329344
2-fluoro-1-[(E)-pent-1-enyl]-4-[2-(4-propylphenyl)ethyl]benzene
CID 22991382
2-fluoro-1-(1-fluorohex-1-enyl)-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 54438632
4-bromo-1-[(Z)-but-1-enyl]-2-fluorobenzene
CID 58961640
S-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate
CID 170480115
N-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide
CID 170488674
2-fluoro-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]-1-propylbenzene
CID 22922864
1,2-difluoro-3-[(E)-hept-1-enyl]-5-methylbenzene
CID 10966155

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[3-fluoro-4-[(E)-hex-1-enyl]phenyl]buta-1,3-diynyl]-1-[(E)-hex-1-enyl]benzene?
The IUPAC name of 2-fluoro-4-[4-[3-fluoro-4-[(E)-hex-1-enyl]phenyl]buta-1,3-diynyl]-1-[(E)-hex-1-enyl]benzene (CID 139688448) is 2-fluoro-4-[4-[3-fluoro-4-[(E)-hex-1-enyl]phenyl]buta-1,3-diynyl]-1-[(E)-hex-1-enyl]benzene.
What is the SMILES notation for 2-fluoro-4-[4-[3-fluoro-4-[(E)-hex-1-enyl]phenyl]buta-1,3-diynyl]-1-[(E)-hex-1-enyl]benzene?
The canonical SMILES for 2-fluoro-4-[4-[3-fluoro-4-[(E)-hex-1-enyl]phenyl]buta-1,3-diynyl]-1-[(E)-hex-1-enyl]benzene is CCCC/C=C/c1ccc(C#CC#Cc2ccc(/C=C/CCCC)c(F)c2)cc1F.
What is the InChIKey of 2-fluoro-4-[4-[3-fluoro-4-[(E)-hex-1-enyl]phenyl]buta-1,3-diynyl]-1-[(E)-hex-1-enyl]benzene?
The InChIKey is DJULVTDWWOTDID-KAVGSWPWSA-N. The full InChI is InChI=1S/C28H28F2/c1-3-5-7-9-15-25-19-17-23(21-27(25)29)13-11-12-14-24-18-20-26(28(30)22-24)16-10-8-6-4-2/h9-10,15-22H,3-8H2,1-2H3/b15-9+,16-10+.
What are the key properties of 2-fluoro-4-[4-[3-fluoro-4-[(E)-hex-1-enyl]phenyl]buta-1,3-diynyl]-1-[(E)-hex-1-enyl]benzene?
2-fluoro-4-[4-[3-fluoro-4-[(E)-hex-1-enyl]phenyl]buta-1,3-diynyl]-1-[(E)-hex-1-enyl]benzene has a molecular weight of 402.53 g/mol, XLogP of 7.77, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[3-fluoro-4-[(E)-hex-1-enyl]phenyl]buta-1,3-diynyl]-1-[(E)-hex-1-enyl]benzene is sourced from PubChem (CID 139688448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).