[3-[(E)-2-[3-[3-[(E)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methanol

C35H32F4O3 — CID 162497165

IUPAC[3-[(E)-2-[3-[3-[(E)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methanol
SMILESCOCCOc1ccc(F)c(/C=C/c2cccc(-c3cccc(/C=C/c4cc(CO)ccc4C(F)(F)F)c3C)c2C)c1
InChIInChI=1S/C35H32F4O3/c1-23-26(11-13-28-20-25(22-40)10-16-33(28)35(37,38)39)6-4-8-31(23)32-9-5-7-27(24(32)2)12-14-29-21-30(15-17-34(29)36)42-19-18-41-3/h4-17,20-21,40H,18-19,22H2,1-3H3/b13-11+,14-12+
InChIKeyOQJSTDVDSZNWGJ-PHEQNACWSA-N
MW576.63 g/mol
LogP8.99
Rot. Bonds10

About [3-[(E)-2-[3-[3-[(E)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methanol

[3-[(E)-2-[3-[3-[(E)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methanol (PubChem CID 162497165) has the molecular formula C35H32F4O3 and a molecular weight of 576.63 g/mol. Its IUPAC name is [3-[(E)-2-[3-[3-[(E)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[3-[(E)-2-[3-[3-[(E)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methanol
PubChem CID162497165
Molecular FormulaC35H32F4O3
Molecular Weight576.63 g/mol
Exact Mass576.23
IUPAC Name[3-[(E)-2-[3-[3-[(E)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methanol
SMILESCOCCOc1ccc(F)c(/C=C/c2cccc(-c3cccc(/C=C/c4cc(CO)ccc4C(F)(F)F)c3C)c2C)c1
InChIInChI=1S/C35H32F4O3/c1-23-26(11-13-28-20-25(22-40)10-16-33(28)35(37,38)39)6-4-8-31(23)32-9-5-7-27(24(32)2)12-14-29-21-30(15-17-34(29)36)42-19-18-41-3/h4-17,20-21,40H,18-19,22H2,1-3H3/b13-11+,14-12+
InChIKeyOQJSTDVDSZNWGJ-PHEQNACWSA-N
XLogP8.99
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.63
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-[3-[3-[(E)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [3-[(E)-2-[3-[3-[(E)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methanol (CID 162497165) is [3-[(E)-2-[3-[3-[(E)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [3-[(E)-2-[3-[3-[(E)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [3-[(E)-2-[3-[3-[(E)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methanol is COCCOc1ccc(F)c(/C=C/c2cccc(-c3cccc(/C=C/c4cc(CO)ccc4C(F)(F)F)c3C)c2C)c1.
What is the InChIKey of [3-[(E)-2-[3-[3-[(E)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methanol?
The InChIKey is OQJSTDVDSZNWGJ-PHEQNACWSA-N. The full InChI is InChI=1S/C35H32F4O3/c1-23-26(11-13-28-20-25(22-40)10-16-33(28)35(37,38)39)6-4-8-31(23)32-9-5-7-27(24(32)2)12-14-29-21-30(15-17-34(29)36)42-19-18-41-3/h4-17,20-21,40H,18-19,22H2,1-3H3/b13-11+,14-12+.
What are the key properties of [3-[(E)-2-[3-[3-[(E)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methanol?
[3-[(E)-2-[3-[3-[(E)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methanol has a molecular weight of 576.63 g/mol, XLogP of 8.99, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-[3-[3-[(E)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 162497165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).