1-[(E)-2-[4-[2-[3-ethoxy-4-[(E)-2-(2-ethoxy-4-methylphenyl)ethenyl]phenyl]ethyl]-2-fluorophenyl]ethenyl]-2-fluoro-4-methylbenzene

C36H36F2O2 — CID 154473786

IUPAC1-[(E)-2-[4-[2-[3-ethoxy-4-[(E)-2-(2-ethoxy-4-methylphenyl)ethenyl]phenyl]ethyl]-2-fluorophenyl]ethenyl]-2-fluoro-4-methylbenzene
SMILESCCOc1cc(C)ccc1/C=C/c1ccc(CCc2ccc(/C=C/c3ccc(C)cc3F)c(F)c2)cc1OCC
InChIInChI=1S/C36H36F2O2/c1-5-39-35-22-26(4)8-14-31(35)19-20-32-16-12-28(24-36(32)40-6-2)10-9-27-11-15-30(34(38)23-27)18-17-29-13-7-25(3)21-33(29)37/h7-8,11-24H,5-6,9-10H2,1-4H3/b18-17+,20-19+
InChIKeyYJQMRHKCRCIURE-GHPQSQKNSA-N
MW538.68 g/mol
LogP9.51
Rot. Bonds11

About 1-[(E)-2-[4-[2-[3-ethoxy-4-[(E)-2-(2-ethoxy-4-methylphenyl)ethenyl]phenyl]ethyl]-2-fluorophenyl]ethenyl]-2-fluoro-4-methylbenzene

1-[(E)-2-[4-[2-[3-ethoxy-4-[(E)-2-(2-ethoxy-4-methylphenyl)ethenyl]phenyl]ethyl]-2-fluorophenyl]ethenyl]-2-fluoro-4-methylbenzene (PubChem CID 154473786) has the molecular formula C36H36F2O2 and a molecular weight of 538.68 g/mol. Its IUPAC name is 1-[(E)-2-[4-[2-[3-ethoxy-4-[(E)-2-(2-ethoxy-4-methylphenyl)ethenyl]phenyl]ethyl]-2-fluorophenyl]ethenyl]-2-fluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[(E)-2-[4-[2-[3-ethoxy-4-[(E)-2-(2-ethoxy-4-methylphenyl)ethenyl]phenyl]ethyl]-2-fluorophenyl]ethenyl]-2-fluoro-4-methylbenzene
PubChem CID154473786
Molecular FormulaC36H36F2O2
Molecular Weight538.68 g/mol
Exact Mass538.27
IUPAC Name1-[(E)-2-[4-[2-[3-ethoxy-4-[(E)-2-(2-ethoxy-4-methylphenyl)ethenyl]phenyl]ethyl]-2-fluorophenyl]ethenyl]-2-fluoro-4-methylbenzene
SMILESCCOc1cc(C)ccc1/C=C/c1ccc(CCc2ccc(/C=C/c3ccc(C)cc3F)c(F)c2)cc1OCC
InChIInChI=1S/C36H36F2O2/c1-5-39-35-22-26(4)8-14-31(35)19-20-32-16-12-28(24-36(32)40-6-2)10-9-27-11-15-30(34(38)23-27)18-17-29-13-7-25(3)21-33(29)37/h7-8,11-24H,5-6,9-10H2,1-4H3/b18-17+,20-19+
InChIKeyYJQMRHKCRCIURE-GHPQSQKNSA-N
XLogP9.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-2-fluoro-4-methylbenzene
CID 21057749
4-[2-(4-ethoxyphenyl)ethyl]-2-fluorobenzaldehyde
CID 58047174
4-but-3-enyl-1-ethoxy-2-fluorobenzene
CID 58719105
methyl (E)-3-(2-ethoxy-4-methylphenyl)prop-2-enoate
CID 20596318
2-fluoro-1-[(E)-2-[5-[(4-fluorophenyl)methyl]-2-methoxyphenyl]ethenyl]-4-methylbenzene
CID 143545189
2-fluoro-1-[(E)-2-methoxyethenyl]-4-methylbenzene
CID 167530935
2-[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]ethanamine
CID 22681578
2-fluoro-1-[(E)-pent-1-enyl]-4-[2-(4-propylphenyl)ethyl]benzene
CID 22991382
1-ethoxy-3-fluoro-2,5-dimethylbenzene
CID 59933400
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-fluoro-4-methylaniline
CID 28890884
4-[2-(2-fluoro-4-methylphenyl)ethenyl]pyridine
CID 176726557
4-(3-bromopropyl)-1-ethoxy-2-fluorobenzene
CID 118847164

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[4-[2-[3-ethoxy-4-[(E)-2-(2-ethoxy-4-methylphenyl)ethenyl]phenyl]ethyl]-2-fluorophenyl]ethenyl]-2-fluoro-4-methylbenzene?
The IUPAC name of 1-[(E)-2-[4-[2-[3-ethoxy-4-[(E)-2-(2-ethoxy-4-methylphenyl)ethenyl]phenyl]ethyl]-2-fluorophenyl]ethenyl]-2-fluoro-4-methylbenzene (CID 154473786) is 1-[(E)-2-[4-[2-[3-ethoxy-4-[(E)-2-(2-ethoxy-4-methylphenyl)ethenyl]phenyl]ethyl]-2-fluorophenyl]ethenyl]-2-fluoro-4-methylbenzene.
What is the SMILES notation for 1-[(E)-2-[4-[2-[3-ethoxy-4-[(E)-2-(2-ethoxy-4-methylphenyl)ethenyl]phenyl]ethyl]-2-fluorophenyl]ethenyl]-2-fluoro-4-methylbenzene?
The canonical SMILES for 1-[(E)-2-[4-[2-[3-ethoxy-4-[(E)-2-(2-ethoxy-4-methylphenyl)ethenyl]phenyl]ethyl]-2-fluorophenyl]ethenyl]-2-fluoro-4-methylbenzene is CCOc1cc(C)ccc1/C=C/c1ccc(CCc2ccc(/C=C/c3ccc(C)cc3F)c(F)c2)cc1OCC.
What is the InChIKey of 1-[(E)-2-[4-[2-[3-ethoxy-4-[(E)-2-(2-ethoxy-4-methylphenyl)ethenyl]phenyl]ethyl]-2-fluorophenyl]ethenyl]-2-fluoro-4-methylbenzene?
The InChIKey is YJQMRHKCRCIURE-GHPQSQKNSA-N. The full InChI is InChI=1S/C36H36F2O2/c1-5-39-35-22-26(4)8-14-31(35)19-20-32-16-12-28(24-36(32)40-6-2)10-9-27-11-15-30(34(38)23-27)18-17-29-13-7-25(3)21-33(29)37/h7-8,11-24H,5-6,9-10H2,1-4H3/b18-17+,20-19+.
What are the key properties of 1-[(E)-2-[4-[2-[3-ethoxy-4-[(E)-2-(2-ethoxy-4-methylphenyl)ethenyl]phenyl]ethyl]-2-fluorophenyl]ethenyl]-2-fluoro-4-methylbenzene?
1-[(E)-2-[4-[2-[3-ethoxy-4-[(E)-2-(2-ethoxy-4-methylphenyl)ethenyl]phenyl]ethyl]-2-fluorophenyl]ethenyl]-2-fluoro-4-methylbenzene has a molecular weight of 538.68 g/mol, XLogP of 9.51, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[4-[2-[3-ethoxy-4-[(E)-2-(2-ethoxy-4-methylphenyl)ethenyl]phenyl]ethyl]-2-fluorophenyl]ethenyl]-2-fluoro-4-methylbenzene is sourced from PubChem (CID 154473786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).