4-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol

C17H18O5 — CID 89122708

IUPAC4-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol
SMILESC=C(c1ccc(O)c(O)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C17H18O5/c1-10(11-5-6-13(18)14(19)7-11)12-8-15(20-2)17(22-4)16(9-12)21-3/h5-9,18-19H,1H2,2-4H3
InChIKeyWHIRKKFYQJGBHQ-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.19
Rot. Bonds5

About 4-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol

4-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol (PubChem CID 89122708) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol
PubChem CID89122708
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name4-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol
SMILESC=C(c1ccc(O)c(O)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C17H18O5/c1-10(11-5-6-13(18)14(19)7-11)12-8-15(20-2)17(22-4)16(9-12)21-3/h5-9,18-19H,1H2,2-4H3
InChIKeyWHIRKKFYQJGBHQ-UHFFFAOYSA-N
XLogP3.19
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

CID 25069662
CID 25069662
diethyl [2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
CID 59330764
cyclobutane;2,3-dimethoxy-6-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 145336947
2-[1-(3,4,5-trimethoxyphenyl)ethenyl]pyridine
CID 71697961
(E)-N-hydroxy-3-[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 130205516
2-(hydroxymethyl)-6-[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-3,4,5-triol
CID 59330763
2-fluoro-3-methoxy-6-[1-(3,4,5-trimethoxyphenyl)ethenyl]pyridine
CID 71698290
1-fluoro-2,5-dimethoxy-4-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzene
CID 73345876
2-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 141327397
2-(3,4,5-trimethoxyphenyl)prop-2-enoyl chloride
CID 175261663
4-[1-[4-[1-(4-hydroxy-2,3-dimethoxyphenyl)ethenyl]phenyl]ethenyl]-2,3-dimethoxyphenol
CID 141083399
2-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 175204394

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol?
The IUPAC name of 4-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol (CID 89122708) is 4-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol.
What is the SMILES notation for 4-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol?
The canonical SMILES for 4-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol is C=C(c1ccc(O)c(O)c1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 4-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol?
The InChIKey is WHIRKKFYQJGBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-10(11-5-6-13(18)14(19)7-11)12-8-15(20-2)17(22-4)16(9-12)21-3/h5-9,18-19H,1H2,2-4H3.
What are the key properties of 4-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol?
4-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol has a molecular weight of 302.33 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol is sourced from PubChem (CID 89122708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).