1-[4-[(E)-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenyl)phenyl]benzene

C47H44F8O2 — CID 18339407

IUPAC1-[4-[(E)-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenyl)phenyl]benzene
SMILESC/C=C/c1cc(OC)c(/C=C/c2ccc(-c3c(F)c(F)c(-c4c(F)c(F)c(-c5ccc(C)cc5)c(F)c4F)c(F)c3F)cc2)cc1OCCC(C)CCCC(C)C
InChIInChI=1S/C47H44F8O2/c1-7-9-32-24-34(56-6)33(25-35(32)57-23-22-27(4)11-8-10-26(2)3)21-16-29-14-19-31(20-15-29)37-42(50)46(54)39(47(55)43(37)51)38-44(52)40(48)36(41(49)45(38)53)30-17-12-28(5)13-18-30/h7,9,12-21,24-27H,8,10-11,22-23H2,1-6H3/b9-7+,21-16+
InChIKeyRYKHYTKZUHKQKL-GVJPDHINSA-N
MW792.85 g/mol
LogP14.55
Rot. Bonds15

About 1-[4-[(E)-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenyl)phenyl]benzene

1-[4-[(E)-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenyl)phenyl]benzene (PubChem CID 18339407) has the molecular formula C47H44F8O2 and a molecular weight of 792.85 g/mol. Its IUPAC name is 1-[4-[(E)-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenyl)phenyl]benzene.

Molecular Properties

Compound Name1-[4-[(E)-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenyl)phenyl]benzene
PubChem CID18339407
Molecular FormulaC47H44F8O2
Molecular Weight792.85 g/mol
Exact Mass792.32
IUPAC Name1-[4-[(E)-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenyl)phenyl]benzene
SMILESC/C=C/c1cc(OC)c(/C=C/c2ccc(-c3c(F)c(F)c(-c4c(F)c(F)c(-c5ccc(C)cc5)c(F)c4F)c(F)c3F)cc2)cc1OCCC(C)CCCC(C)C
InChIInChI=1S/C47H44F8O2/c1-7-9-32-24-34(56-6)33(25-35(32)57-23-22-27(4)11-8-10-26(2)3)21-16-29-14-19-31(20-15-29)37-42(50)46(54)39(47(55)43(37)51)38-44(52)40(48)36(41(49)45(38)53)30-17-12-28(5)13-18-30/h7,9,12-21,24-27H,8,10-11,22-23H2,1-6H3/b9-7+,21-16+
InChIKeyRYKHYTKZUHKQKL-GVJPDHINSA-N
XLogP14.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.85
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 1-[4-[(E)-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenyl)phenyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4'''-Bis((2-butyloctyl)oxy)-1,1':4',1'':4'',1'''-quaterphenyl
CID 86734
Benzene, 1-((2-(4-(1-methylethyl)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 595030
4''-Butyl-4-[difluoro(3,4,5-trifluorophenoxy)methyl]-2',3,5-trifluoro-1,1':4',1''-terphenyl
CID 58051774
5-Ethyl-2-[3',5'-difluoro-4'-[difluoro(3,4,5-trifluorophenoxy)methyl]-1,1'-biphenyl-4-yl]tetrahydro-2H-pyran
CID 58995748
4-[Difluoro(3,4,5-trifluorophenoxy)methyl]-2',3,5-trifluoro-4''-pentyl-1,1':4',1''-terphenyl
CID 59582833
4-(Difluoro(3,4,5-trifluorophenoxy)methyl)-2',3,5-trifluoro-4''-propyl-1,1':4',1''-terphenyl
CID 59856380
Riccardin C derivative, 19f
CID 24860510
1-(2-(3-Methoxybenzyloxy)phenethyl)-3-methoxybenzene
CID 11973922
2-[4'-[Difluoro(3,4,5-trifluorophenoxy)methyl]-3',5'-difluoro-1,1'-biphenyl-4-yl]-5-propyltetrahydro-2H-pyran
CID 57957986
Benzene, 1-(4-fluorophenoxy)-3-((2-(4-fluorophenyl)-2-methylbutoxy)methyl)-
CID 3067111
Benzene, 1-(4-fluorophenoxy)-3-((2-methyl-2-(4-methylphenyl)propoxy)methyl)-
CID 3067112
Benzene, 1-(4-fluorophenoxy)-3-((2-(3-(trifluoromethyl)phenyl)-2-methylpropoxy)methyl)-
CID 3067130

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenyl)phenyl]benzene?
The IUPAC name of 1-[4-[(E)-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenyl)phenyl]benzene (CID 18339407) is 1-[4-[(E)-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenyl)phenyl]benzene.
What is the SMILES notation for 1-[4-[(E)-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenyl)phenyl]benzene?
The canonical SMILES for 1-[4-[(E)-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenyl)phenyl]benzene is C/C=C/c1cc(OC)c(/C=C/c2ccc(-c3c(F)c(F)c(-c4c(F)c(F)c(-c5ccc(C)cc5)c(F)c4F)c(F)c3F)cc2)cc1OCCC(C)CCCC(C)C.
What is the InChIKey of 1-[4-[(E)-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenyl)phenyl]benzene?
The InChIKey is RYKHYTKZUHKQKL-GVJPDHINSA-N. The full InChI is InChI=1S/C47H44F8O2/c1-7-9-32-24-34(56-6)33(25-35(32)57-23-22-27(4)11-8-10-26(2)3)21-16-29-14-19-31(20-15-29)37-42(50)46(54)39(47(55)43(37)51)38-44(52)40(48)36(41(49)45(38)53)30-17-12-28(5)13-18-30/h7,9,12-21,24-27H,8,10-11,22-23H2,1-6H3/b9-7+,21-16+.
What are the key properties of 1-[4-[(E)-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenyl)phenyl]benzene?
1-[4-[(E)-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenyl)phenyl]benzene has a molecular weight of 792.85 g/mol, XLogP of 14.55, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenyl)phenyl]benzene is sourced from PubChem (CID 18339407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).