5-[(E)-1,2-difluoro-2-[4-(4-methylphenyl)-2-prop-2-enylphenyl]ethenyl]-1-fluoro-3-prop-2-enyl-2-(trifluoromethoxy)benzene

C28H22F6O — CID 162544949

IUPAC5-[(E)-1,2-difluoro-2-[4-(4-methylphenyl)-2-prop-2-enylphenyl]ethenyl]-1-fluoro-3-prop-2-enyl-2-(trifluoromethoxy)benzene
SMILESC=CCc1cc(-c2ccc(C)cc2)ccc1/C(F)=C(\F)c1cc(F)c(OC(F)(F)F)c(CC=C)c1
InChIInChI=1S/C28H22F6O/c1-4-6-20-14-19(18-10-8-17(3)9-11-18)12-13-23(20)26(31)25(30)22-15-21(7-5-2)27(24(29)16-22)35-28(32,33)34/h4-5,8-16H,1-2,6-7H2,3H3/b26-25+
InChIKeyPTLZPOIUPUGMJY-OCEACIFDSA-N
MW488.47 g/mol
LogP8.92
Rot. Bonds8

About 5-[(E)-1,2-difluoro-2-[4-(4-methylphenyl)-2-prop-2-enylphenyl]ethenyl]-1-fluoro-3-prop-2-enyl-2-(trifluoromethoxy)benzene

5-[(E)-1,2-difluoro-2-[4-(4-methylphenyl)-2-prop-2-enylphenyl]ethenyl]-1-fluoro-3-prop-2-enyl-2-(trifluoromethoxy)benzene (PubChem CID 162544949) has the molecular formula C28H22F6O and a molecular weight of 488.47 g/mol. Its IUPAC name is 5-[(E)-1,2-difluoro-2-[4-(4-methylphenyl)-2-prop-2-enylphenyl]ethenyl]-1-fluoro-3-prop-2-enyl-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name5-[(E)-1,2-difluoro-2-[4-(4-methylphenyl)-2-prop-2-enylphenyl]ethenyl]-1-fluoro-3-prop-2-enyl-2-(trifluoromethoxy)benzene
PubChem CID162544949
Molecular FormulaC28H22F6O
Molecular Weight488.47 g/mol
Exact Mass488.16
IUPAC Name5-[(E)-1,2-difluoro-2-[4-(4-methylphenyl)-2-prop-2-enylphenyl]ethenyl]-1-fluoro-3-prop-2-enyl-2-(trifluoromethoxy)benzene
SMILESC=CCc1cc(-c2ccc(C)cc2)ccc1/C(F)=C(\F)c1cc(F)c(OC(F)(F)F)c(CC=C)c1
InChIInChI=1S/C28H22F6O/c1-4-6-20-14-19(18-10-8-17(3)9-11-18)12-13-23(20)26(31)25(30)22-15-21(7-5-2)27(24(29)16-22)35-28(32,33)34/h4-5,8-16H,1-2,6-7H2,3H3/b26-25+
InChIKeyPTLZPOIUPUGMJY-OCEACIFDSA-N
XLogP8.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[4-[4-[4-(3-ethenoxy-1,2-difluoroprop-1-enyl)phenyl]phenyl]-2-fluorophenyl]ethyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 123558810
5-[4-[4-[4-(1,2-difluoroprop-1-enyl)phenyl]phenyl]-2-fluorophenyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene
CID 123815222
5-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-1,2,3-trifluorobenzene
CID 139790731
1,3-diiodo-5-[4-(4-methylphenyl)phenyl]-2-(trifluoromethoxy)benzene
CID 144502294
2-[3-fluoro-5-prop-2-enyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-5-propylpyrimidine
CID 139825322
5-[1,2-difluoro-2-[2-fluoro-4-(4-propylphenyl)phenyl]ethenyl]-1,2,3-trifluorobenzene
CID 123280656
1,3-difluoro-4-(4-methylphenyl)-2-(trifluoromethoxy)benzene
CID 155471458
ethyl 3,5-difluoro-4-(trifluoromethoxy)benzoate
CID 171065916
[5-(2-fluoro-5-methylphenyl)-2-(trifluoromethoxy)phenyl]methanamine
CID 172649980
1-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-4-ethoxy-2-fluorobenzene
CID 139790681
5-[4-[[4-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 123383126
dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate
CID 69498323

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1,2-difluoro-2-[4-(4-methylphenyl)-2-prop-2-enylphenyl]ethenyl]-1-fluoro-3-prop-2-enyl-2-(trifluoromethoxy)benzene?
The IUPAC name of 5-[(E)-1,2-difluoro-2-[4-(4-methylphenyl)-2-prop-2-enylphenyl]ethenyl]-1-fluoro-3-prop-2-enyl-2-(trifluoromethoxy)benzene (CID 162544949) is 5-[(E)-1,2-difluoro-2-[4-(4-methylphenyl)-2-prop-2-enylphenyl]ethenyl]-1-fluoro-3-prop-2-enyl-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 5-[(E)-1,2-difluoro-2-[4-(4-methylphenyl)-2-prop-2-enylphenyl]ethenyl]-1-fluoro-3-prop-2-enyl-2-(trifluoromethoxy)benzene?
The canonical SMILES for 5-[(E)-1,2-difluoro-2-[4-(4-methylphenyl)-2-prop-2-enylphenyl]ethenyl]-1-fluoro-3-prop-2-enyl-2-(trifluoromethoxy)benzene is C=CCc1cc(-c2ccc(C)cc2)ccc1/C(F)=C(\F)c1cc(F)c(OC(F)(F)F)c(CC=C)c1.
What is the InChIKey of 5-[(E)-1,2-difluoro-2-[4-(4-methylphenyl)-2-prop-2-enylphenyl]ethenyl]-1-fluoro-3-prop-2-enyl-2-(trifluoromethoxy)benzene?
The InChIKey is PTLZPOIUPUGMJY-OCEACIFDSA-N. The full InChI is InChI=1S/C28H22F6O/c1-4-6-20-14-19(18-10-8-17(3)9-11-18)12-13-23(20)26(31)25(30)22-15-21(7-5-2)27(24(29)16-22)35-28(32,33)34/h4-5,8-16H,1-2,6-7H2,3H3/b26-25+.
What are the key properties of 5-[(E)-1,2-difluoro-2-[4-(4-methylphenyl)-2-prop-2-enylphenyl]ethenyl]-1-fluoro-3-prop-2-enyl-2-(trifluoromethoxy)benzene?
5-[(E)-1,2-difluoro-2-[4-(4-methylphenyl)-2-prop-2-enylphenyl]ethenyl]-1-fluoro-3-prop-2-enyl-2-(trifluoromethoxy)benzene has a molecular weight of 488.47 g/mol, XLogP of 8.92, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1,2-difluoro-2-[4-(4-methylphenyl)-2-prop-2-enylphenyl]ethenyl]-1-fluoro-3-prop-2-enyl-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 162544949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).