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

C30H19F9 — CID 123600002

IUPAC2-[1,2-difluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
SMILESCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)=C(F)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)18-8-10-21(23(31)12-18)20-14-25(33)27(26(34)15-20)29(36)28(35)19-9-11-22(24(32)13-19)30(37,38)39/h4-15H,2-3H2,1H3
InChIKeyZGAJWOWELKVHEJ-UHFFFAOYSA-N
MW550.46 g/mol
LogP10.31
Rot. Bonds6

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

2-[1,2-difluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene (PubChem CID 123600002) 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-(trifluoromethyl)phenyl]ethenyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene.

Molecular Properties

Compound Name2-[1,2-difluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
PubChem CID123600002
Molecular FormulaC30H19F9
Molecular Weight550.46 g/mol
Exact Mass550.13
IUPAC Name2-[1,2-difluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
SMILESCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)=C(F)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)18-8-10-21(23(31)12-18)20-14-25(33)27(26(34)15-20)29(36)28(35)19-9-11-22(24(32)13-19)30(37,38)39/h4-15H,2-3H2,1H3
InChIKeyZGAJWOWELKVHEJ-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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Frequently Asked Questions

What is the IUPAC name of 2-[1,2-difluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene?
The IUPAC name of 2-[1,2-difluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene (CID 123600002) is 2-[1,2-difluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene.
What is the SMILES notation for 2-[1,2-difluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene?
The canonical SMILES for 2-[1,2-difluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene is CCCc1ccc(-c2ccc(-c3cc(F)c(C(F)=C(F)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-(trifluoromethyl)phenyl]ethenyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene?
The InChIKey is ZGAJWOWELKVHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F9/c1-2-3-16-4-6-17(7-5-16)18-8-10-21(23(31)12-18)20-14-25(33)27(26(34)15-20)29(36)28(35)19-9-11-22(24(32)13-19)30(37,38)39/h4-15H,2-3H2,1H3.
What are the key properties of 2-[1,2-difluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene?
2-[1,2-difluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]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-(trifluoromethyl)phenyl]ethenyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene is sourced from PubChem (CID 123600002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).