2-[1,2-difluoro-2-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]ethenyl]-1,3-difluoro-5-(4-propylphenyl)benzene

C30H19F9 — CID 123963675

IUPAC2-[1,2-difluoro-2-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]ethenyl]-1,3-difluoro-5-(4-propylphenyl)benzene
SMILESCCCc1ccc(-c2cc(F)c(C(F)=C(F)c3ccc(-c4ccc(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C30H19F9/c1-2-3-16-4-6-17(7-5-16)20-14-25(33)27(26(34)15-20)29(36)28(35)19-8-10-21(23(31)13-19)18-9-11-22(24(32)12-18)30(37,38)39/h4-15H,2-3H2,1H3
InChIKeySRPUQMYHCFOXNW-UHFFFAOYSA-N
MW550.46 g/mol
LogP10.31
Rot. Bonds6

About 2-[1,2-difluoro-2-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]ethenyl]-1,3-difluoro-5-(4-propylphenyl)benzene

2-[1,2-difluoro-2-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]ethenyl]-1,3-difluoro-5-(4-propylphenyl)benzene (PubChem CID 123963675) has the molecular formula C30H19F9 and a molecular weight of 550.46 g/mol. Its IUPAC name is 2-[1,2-difluoro-2-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]ethenyl]-1,3-difluoro-5-(4-propylphenyl)benzene.

Molecular Properties

Compound Name2-[1,2-difluoro-2-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]ethenyl]-1,3-difluoro-5-(4-propylphenyl)benzene
PubChem CID123963675
Molecular FormulaC30H19F9
Molecular Weight550.46 g/mol
Exact Mass550.13
IUPAC Name2-[1,2-difluoro-2-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]ethenyl]-1,3-difluoro-5-(4-propylphenyl)benzene
SMILESCCCc1ccc(-c2cc(F)c(C(F)=C(F)c3ccc(-c4ccc(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C30H19F9/c1-2-3-16-4-6-17(7-5-16)20-14-25(33)27(26(34)15-20)29(36)28(35)19-8-10-21(23(31)13-19)18-9-11-22(24(32)12-18)30(37,38)39/h4-15H,2-3H2,1H3
InChIKeySRPUQMYHCFOXNW-UHFFFAOYSA-N
XLogP10.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.46
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[1,2-difluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 123600002
5-[4-[1,2-difluoro-2-[4-(4-propylphenyl)phenyl]ethenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 123579060
5-[[4-[(E)-1,2-difluoro-2-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]ethenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 59328936
2-fluoro-1-(4-methylphenyl)-4-[4-(4-propylphenyl)-3-(trifluoromethyl)phenyl]benzene
CID 91411014
2-fluoro-4-(2-propylphenyl)-1-(trifluoromethyl)benzene
CID 122488056
2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[4-(4-propylphenyl)phenyl]benzene
CID 118474676
fluoromethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 161382729
ethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 144658313
methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate
CID 142331656
1-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 59329197
5-[1,2-difluoro-2-[2-fluoro-4-(4-propylphenyl)phenyl]ethenyl]-1,2,3-trifluorobenzene
CID 123280656
4-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 22437537

Frequently Asked Questions

What is the IUPAC name of 2-[1,2-difluoro-2-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]ethenyl]-1,3-difluoro-5-(4-propylphenyl)benzene?
The IUPAC name of 2-[1,2-difluoro-2-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]ethenyl]-1,3-difluoro-5-(4-propylphenyl)benzene (CID 123963675) is 2-[1,2-difluoro-2-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]ethenyl]-1,3-difluoro-5-(4-propylphenyl)benzene.
What is the SMILES notation for 2-[1,2-difluoro-2-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]ethenyl]-1,3-difluoro-5-(4-propylphenyl)benzene?
The canonical SMILES for 2-[1,2-difluoro-2-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]ethenyl]-1,3-difluoro-5-(4-propylphenyl)benzene is CCCc1ccc(-c2cc(F)c(C(F)=C(F)c3ccc(-c4ccc(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 2-[1,2-difluoro-2-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]ethenyl]-1,3-difluoro-5-(4-propylphenyl)benzene?
The InChIKey is SRPUQMYHCFOXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F9/c1-2-3-16-4-6-17(7-5-16)20-14-25(33)27(26(34)15-20)29(36)28(35)19-8-10-21(23(31)13-19)18-9-11-22(24(32)12-18)30(37,38)39/h4-15H,2-3H2,1H3.
What are the key properties of 2-[1,2-difluoro-2-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]ethenyl]-1,3-difluoro-5-(4-propylphenyl)benzene?
2-[1,2-difluoro-2-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]ethenyl]-1,3-difluoro-5-(4-propylphenyl)benzene has a molecular weight of 550.46 g/mol, XLogP of 10.31, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-difluoro-2-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]ethenyl]-1,3-difluoro-5-(4-propylphenyl)benzene is sourced from PubChem (CID 123963675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).