2-but-3-enyl-5-[4-[2-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene

C36H31F7 — CID 123708542

IUPAC2-but-3-enyl-5-[4-[2-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene
SMILESC=CCCc1c(F)cc(-c2ccc(CCc3ccc(-c4ccc(C(F)=C(F)CCCC)cc4F)cc3F)cc2F)cc1F
InChIInChI=1S/C36H31F7/c1-3-5-7-29-34(41)20-26(21-35(29)42)28-15-10-22(17-32(28)39)9-11-23-12-13-24(18-31(23)38)27-16-14-25(19-33(27)40)36(43)30(37)8-6-4-2/h3,10,12-21H,1,4-9,11H2,2H3
InChIKeyUHQIUGGKSNCQIF-UHFFFAOYSA-N
MW596.63 g/mol
LogP11.42
Rot. Bonds12

About 2-but-3-enyl-5-[4-[2-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene

2-but-3-enyl-5-[4-[2-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene (PubChem CID 123708542) has the molecular formula C36H31F7 and a molecular weight of 596.63 g/mol. Its IUPAC name is 2-but-3-enyl-5-[4-[2-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-but-3-enyl-5-[4-[2-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene
PubChem CID123708542
Molecular FormulaC36H31F7
Molecular Weight596.63 g/mol
Exact Mass596.23
IUPAC Name2-but-3-enyl-5-[4-[2-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene
SMILESC=CCCc1c(F)cc(-c2ccc(CCc3ccc(-c4ccc(C(F)=C(F)CCCC)cc4F)cc3F)cc2F)cc1F
InChIInChI=1S/C36H31F7/c1-3-5-7-29-34(41)20-26(21-35(29)42)28-15-10-22(17-32(28)39)9-11-23-12-13-24(18-31(23)38)27-16-14-25(19-33(27)40)36(43)30(37)8-6-4-2/h3,10,12-21H,1,4-9,11H2,2H3
InChIKeyUHQIUGGKSNCQIF-UHFFFAOYSA-N
XLogP11.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.63
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-but-3-enyl-5-[4-[2-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene with MolForge

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Related Compounds

4-[(Z)-1,2-difluorohex-1-enyl]-2-fluoro-1-[2-(4-propylphenyl)ethyl]benzene
CID 70028319
5-[4-[4-[2-[4-(1,2-difluoroprop-1-enyl)phenyl]ethyl]phenyl]-2-fluorophenyl]-1,3-difluoro-2-oct-7-enylbenzene
CID 123698965
5-[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 123182329
1,2,3-trifluoro-5-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethyl]phenyl]benzene
CID 18513410
5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]ethyl]pyrimidine
CID 123619779
5-[4-[1,2-difluoro-2-[4-(4-propylphenyl)phenyl]ethenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 123579060
4-(4-but-3-enylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 118136047
5-(4-but-3-enyl-2-fluorophenyl)-2-[[4-(4-ethyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene;ethane
CID 144909689
5-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-[4-(3,5-difluoro-4-isothiocyanatophenyl)butyl]pyrimidine
CID 123369570
1-[(E)-1,2-difluorohex-1-enyl]-4-(4-fluorophenyl)benzene
CID 22991430
5-[2-[4-(1,2-difluoropent-1-enyl)phenyl]ethyl]-2-ethyl-1,3-difluorobenzene
CID 54166498
4-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-methylidenebutan-1-ol
CID 139457380

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-5-[4-[2-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene?
The IUPAC name of 2-but-3-enyl-5-[4-[2-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene (CID 123708542) is 2-but-3-enyl-5-[4-[2-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-but-3-enyl-5-[4-[2-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene?
The canonical SMILES for 2-but-3-enyl-5-[4-[2-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene is C=CCCc1c(F)cc(-c2ccc(CCc3ccc(-c4ccc(C(F)=C(F)CCCC)cc4F)cc3F)cc2F)cc1F.
What is the InChIKey of 2-but-3-enyl-5-[4-[2-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene?
The InChIKey is UHQIUGGKSNCQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F7/c1-3-5-7-29-34(41)20-26(21-35(29)42)28-15-10-22(17-32(28)39)9-11-23-12-13-24(18-31(23)38)27-16-14-25(19-33(27)40)36(43)30(37)8-6-4-2/h3,10,12-21H,1,4-9,11H2,2H3.
What are the key properties of 2-but-3-enyl-5-[4-[2-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene?
2-but-3-enyl-5-[4-[2-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene has a molecular weight of 596.63 g/mol, XLogP of 11.42, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-5-[4-[2-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene is sourced from PubChem (CID 123708542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).