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

C34H38F4 — CID 139688503

IUPAC1-[4-[2,3-difluoro-4-[(E)-non-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene
SMILESCCCCCCC/C=C/c1ccc(C#CC#Cc2ccc(/C=C/CCCCCCC)c(F)c2F)c(F)c1F
InChIInChI=1S/C34H38F4/c1-3-5-7-9-11-13-15-19-27-23-25-29(33(37)31(27)35)21-17-18-22-30-26-24-28(32(36)34(30)38)20-16-14-12-10-8-6-4-2/h15-16,19-20,23-26H,3-14H2,1-2H3/b19-15+,20-16+
InChIKeyDOBGTOUAQYRMAC-MXWIWYRXSA-N
MW522.67 g/mol
LogP10.39
Rot. Bonds14

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

1-[4-[2,3-difluoro-4-[(E)-non-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene (PubChem CID 139688503) has the molecular formula C34H38F4 and a molecular weight of 522.67 g/mol. Its IUPAC name is 1-[4-[2,3-difluoro-4-[(E)-non-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene.

Molecular Properties

Compound Name1-[4-[2,3-difluoro-4-[(E)-non-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene
PubChem CID139688503
Molecular FormulaC34H38F4
Molecular Weight522.67 g/mol
Exact Mass522.29
IUPAC Name1-[4-[2,3-difluoro-4-[(E)-non-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene
SMILESCCCCCCC/C=C/c1ccc(C#CC#Cc2ccc(/C=C/CCCCCCC)c(F)c2F)c(F)c1F
InChIInChI=1S/C34H38F4/c1-3-5-7-9-11-13-15-19-27-23-25-29(33(37)31(27)35)21-17-18-22-30-26-24-28(32(36)34(30)38)20-16-14-12-10-8-6-4-2/h15-16,19-20,23-26H,3-14H2,1-2H3/b19-15+,20-16+
InChIKeyDOBGTOUAQYRMAC-MXWIWYRXSA-N
XLogP10.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 510.39
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)-pent-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-pent-1-enyl]benzene
CID 139688480
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-fluoro-4-[4-[3-fluoro-4-[(E)-hex-1-enyl]phenyl]buta-1,3-diynyl]-1-[(E)-hex-1-enyl]benzene
CID 139688448
1-decoxy-2,3-difluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethynyl]benzene
CID 22922837
2-(4-dec-1-enyl-2,3-difluorophenyl)-5-nonylpyrimidine
CID 70114963
2,3-difluoro-1-[4-(4-fluorocyclohexyl)phenyl]-4-[(E)-undec-1-enyl]benzene
CID 22123923
1,2,3-trimethyl-4-oct-1-enylbenzene
CID 173045984
1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-oct-1-enyl]benzene
CID 22123943
1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene
CID 22123891
1-methyl-2-[(E)-oct-1-enyl]benzene
CID 11989536
4-dec-1-enylbenzene-1,3-diol
CID 140936059
1,2-difluoro-3-[(E)-hept-1-enyl]-5-methylbenzene
CID 10966155

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,3-difluoro-4-[(E)-non-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene?
The IUPAC name of 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) is 1-[4-[2,3-difluoro-4-[(E)-non-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene.
What is the SMILES notation for 1-[4-[2,3-difluoro-4-[(E)-non-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene?
The canonical SMILES for 1-[4-[2,3-difluoro-4-[(E)-non-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene is CCCCCCC/C=C/c1ccc(C#CC#Cc2ccc(/C=C/CCCCCCC)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-[4-[2,3-difluoro-4-[(E)-non-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene?
The InChIKey is DOBGTOUAQYRMAC-MXWIWYRXSA-N. The full InChI is InChI=1S/C34H38F4/c1-3-5-7-9-11-13-15-19-27-23-25-29(33(37)31(27)35)21-17-18-22-30-26-24-28(32(36)34(30)38)20-16-14-12-10-8-6-4-2/h15-16,19-20,23-26H,3-14H2,1-2H3/b19-15+,20-16+.
What are the key properties of 1-[4-[2,3-difluoro-4-[(E)-non-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene?
1-[4-[2,3-difluoro-4-[(E)-non-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene has a molecular weight of 522.67 g/mol, XLogP of 10.39, 14 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)-non-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene is sourced from PubChem (CID 139688503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).