[3-[[4-[(E)-2-[10-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anthracen-9-yl]ethenyl]-2,6-dimethoxyphenoxy]methyl]phenyl]methanol

C42H38O6 — CID 102016344

IUPAC[3-[[4-[(E)-2-[10-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anthracen-9-yl]ethenyl]-2,6-dimethoxyphenoxy]methyl]phenyl]methanol
SMILESCOc1cc(/C=C/c2c3ccccc3c(/C=C/c3cc(OC)c(OCc4cccc(CO)c4)c(OC)c3)c3ccccc23)cc(OC)c1
InChIInChI=1S/C42H38O6/c1-44-32-21-28(22-33(25-32)45-2)16-18-38-34-12-5-7-14-36(34)39(37-15-8-6-13-35(37)38)19-17-29-23-40(46-3)42(41(24-29)47-4)48-27-31-11-9-10-30(20-31)26-43/h5-25,43H,26-27H2,1-4H3/b18-16+,19-17+
InChIKeyWZCVOMXYAAUCOC-YWNVXTCZSA-N
MW638.76 g/mol
LogP9.44
Rot. Bonds12

About [3-[[4-[(E)-2-[10-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anthracen-9-yl]ethenyl]-2,6-dimethoxyphenoxy]methyl]phenyl]methanol

[3-[[4-[(E)-2-[10-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anthracen-9-yl]ethenyl]-2,6-dimethoxyphenoxy]methyl]phenyl]methanol (PubChem CID 102016344) has the molecular formula C42H38O6 and a molecular weight of 638.76 g/mol. Its IUPAC name is [3-[[4-[(E)-2-[10-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anthracen-9-yl]ethenyl]-2,6-dimethoxyphenoxy]methyl]phenyl]methanol.

Molecular Properties

Compound Name[3-[[4-[(E)-2-[10-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anthracen-9-yl]ethenyl]-2,6-dimethoxyphenoxy]methyl]phenyl]methanol
PubChem CID102016344
Molecular FormulaC42H38O6
Molecular Weight638.76 g/mol
Exact Mass638.27
IUPAC Name[3-[[4-[(E)-2-[10-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anthracen-9-yl]ethenyl]-2,6-dimethoxyphenoxy]methyl]phenyl]methanol
SMILESCOc1cc(/C=C/c2c3ccccc3c(/C=C/c3cc(OC)c(OCc4cccc(CO)c4)c(OC)c3)c3ccccc23)cc(OC)c1
InChIInChI=1S/C42H38O6/c1-44-32-21-28(22-33(25-32)45-2)16-18-38-34-12-5-7-14-36(34)39(37-15-8-6-13-35(37)38)19-17-29-23-40(46-3)42(41(24-29)47-4)48-27-31-11-9-10-30(20-31)26-43/h5-25,43H,26-27H2,1-4H3/b18-16+,19-17+
InChIKeyWZCVOMXYAAUCOC-YWNVXTCZSA-N
XLogP9.44
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-[(E)-2-[10-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anthracen-9-yl]ethenyl]-2,6-dimethoxyphenoxy]methyl]phenyl]methanol?
The IUPAC name of [3-[[4-[(E)-2-[10-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anthracen-9-yl]ethenyl]-2,6-dimethoxyphenoxy]methyl]phenyl]methanol (CID 102016344) is [3-[[4-[(E)-2-[10-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anthracen-9-yl]ethenyl]-2,6-dimethoxyphenoxy]methyl]phenyl]methanol.
What is the SMILES notation for [3-[[4-[(E)-2-[10-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anthracen-9-yl]ethenyl]-2,6-dimethoxyphenoxy]methyl]phenyl]methanol?
The canonical SMILES for [3-[[4-[(E)-2-[10-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anthracen-9-yl]ethenyl]-2,6-dimethoxyphenoxy]methyl]phenyl]methanol is COc1cc(/C=C/c2c3ccccc3c(/C=C/c3cc(OC)c(OCc4cccc(CO)c4)c(OC)c3)c3ccccc23)cc(OC)c1.
What is the InChIKey of [3-[[4-[(E)-2-[10-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anthracen-9-yl]ethenyl]-2,6-dimethoxyphenoxy]methyl]phenyl]methanol?
The InChIKey is WZCVOMXYAAUCOC-YWNVXTCZSA-N. The full InChI is InChI=1S/C42H38O6/c1-44-32-21-28(22-33(25-32)45-2)16-18-38-34-12-5-7-14-36(34)39(37-15-8-6-13-35(37)38)19-17-29-23-40(46-3)42(41(24-29)47-4)48-27-31-11-9-10-30(20-31)26-43/h5-25,43H,26-27H2,1-4H3/b18-16+,19-17+.
What are the key properties of [3-[[4-[(E)-2-[10-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anthracen-9-yl]ethenyl]-2,6-dimethoxyphenoxy]methyl]phenyl]methanol?
[3-[[4-[(E)-2-[10-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anthracen-9-yl]ethenyl]-2,6-dimethoxyphenoxy]methyl]phenyl]methanol has a molecular weight of 638.76 g/mol, XLogP of 9.44, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[(E)-2-[10-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anthracen-9-yl]ethenyl]-2,6-dimethoxyphenoxy]methyl]phenyl]methanol is sourced from PubChem (CID 102016344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).