4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]benzene-1,3-diol

C16H16O4 — CID 176845664

IUPAC4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]benzene-1,3-diol
SMILESCOc1cc(/C=C/c2ccc(O)cc2O)cc(CO)c1
InChIInChI=1S/C16H16O4/c1-20-15-7-11(6-12(8-15)10-17)2-3-13-4-5-14(18)9-16(13)19/h2-9,17-19H,10H2,1H3/b3-2+
InChIKeyVQBRVZKMLBFCLJ-NSCUHMNNSA-N
MW272.30 g/mol
LogP2.77
Rot. Bonds4

About 4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]benzene-1,3-diol

4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]benzene-1,3-diol (PubChem CID 176845664) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]benzene-1,3-diol
PubChem CID176845664
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]benzene-1,3-diol
SMILESCOc1cc(/C=C/c2ccc(O)cc2O)cc(CO)c1
InChIInChI=1S/C16H16O4/c1-20-15-7-11(6-12(8-15)10-17)2-3-13-4-5-14(18)9-16(13)19/h2-9,17-19H,10H2,1H3/b3-2+
InChIKeyVQBRVZKMLBFCLJ-NSCUHMNNSA-N
XLogP2.77
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-2-(2-hydroxyphenyl)ethenyl]-5-methoxyphenol
CID 102318988
[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-methylpropanoate;[4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]phenyl] 2-methylpropanoate
CID 160550826
4-[2-(3-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 54100227
4-[(E)-3-hydroxyprop-1-enyl]benzene-1,3-diol
CID 18539716
(1E,6E)-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 123460044
2-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]-5-methoxyphenol
CID 23757789
5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
CID 5281724
ethene;[3-(hydroxymethyl)-5-methoxyphenyl]methanol
CID 144848774
5-methoxy-2-[(E)-prop-1-enyl]phenol
CID 18539717
4-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]phenol
CID 58288557
1-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 139077239
3-(3,5-dimethoxyphenyl)prop-2-en-1-ol
CID 71346140

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]benzene-1,3-diol (CID 176845664) is 4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]benzene-1,3-diol is COc1cc(/C=C/c2ccc(O)cc2O)cc(CO)c1.
What is the InChIKey of 4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]benzene-1,3-diol?
The InChIKey is VQBRVZKMLBFCLJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H16O4/c1-20-15-7-11(6-12(8-15)10-17)2-3-13-4-5-14(18)9-16(13)19/h2-9,17-19H,10H2,1H3/b3-2+.
What are the key properties of 4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]benzene-1,3-diol?
4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]benzene-1,3-diol has a molecular weight of 272.30 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]benzene-1,3-diol is sourced from PubChem (CID 176845664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).