3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]chromen-4-one

C17H12O4 — CID 102368296

IUPAC3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]chromen-4-one
SMILESO=c1c(/C=C/c2ccc(O)c(O)c2)coc2ccccc12
InChIInChI=1S/C17H12O4/c18-14-8-6-11(9-15(14)19)5-7-12-10-21-16-4-2-1-3-13(16)17(12)20/h1-10,18-19H/b7-5+
InChIKeyWCWATWTXZVFWSG-FNORWQNLSA-N
MW280.28 g/mol
LogP3.37
Rot. Bonds2

About 3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]chromen-4-one

3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]chromen-4-one (PubChem CID 102368296) has the molecular formula C17H12O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]chromen-4-one.

Molecular Properties

Compound Name3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]chromen-4-one
PubChem CID102368296
Molecular FormulaC17H12O4
Molecular Weight280.28 g/mol
Exact Mass280.07
IUPAC Name3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]chromen-4-one
SMILESO=c1c(/C=C/c2ccc(O)c(O)c2)coc2ccccc12
InChIInChI=1S/C17H12O4/c18-14-8-6-11(9-15(14)19)5-7-12-10-21-16-4-2-1-3-13(16)17(12)20/h1-10,18-19H/b7-5+
InChIKeyWCWATWTXZVFWSG-FNORWQNLSA-N
XLogP3.37
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-[(Z)-2-(4-nitrophenyl)ethenyl]chromen-4-one
CID 16719927
4-[2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol
CID 54133293
benzene;3-hydroxychromen-4-one
CID 175480795
(E)-N-ethyl-3-(4-oxochromen-3-yl)prop-2-enamide
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4-[(E)-2-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,2-diol
CID 71680339
3-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]chromen-2-one
CID 177419808
3-[2-(4-hydroxyphenyl)ethenyl]xanthen-9-one
CID 174928168
1-benzofuran-3-ol;methane
CID 175138306
2-hydroxy-4-[(4-oxochromen-3-yl)methylideneamino]benzoic acid
CID 101100749
3-[(Z)-3-naphthalen-2-ylprop-2-enoyl]chromen-4-one
CID 92909326
N-methyl-1-(4-oxochromen-3-yl)methanimine oxide
CID 1480882
(E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805807

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]chromen-4-one?
The IUPAC name of 3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]chromen-4-one (CID 102368296) is 3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]chromen-4-one.
What is the SMILES notation for 3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]chromen-4-one?
The canonical SMILES for 3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]chromen-4-one is O=c1c(/C=C/c2ccc(O)c(O)c2)coc2ccccc12.
What is the InChIKey of 3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]chromen-4-one?
The InChIKey is WCWATWTXZVFWSG-FNORWQNLSA-N. The full InChI is InChI=1S/C17H12O4/c18-14-8-6-11(9-15(14)19)5-7-12-10-21-16-4-2-1-3-13(16)17(12)20/h1-10,18-19H/b7-5+.
What are the key properties of 3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]chromen-4-one?
3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]chromen-4-one has a molecular weight of 280.28 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]chromen-4-one is sourced from PubChem (CID 102368296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).