3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methylchromen-4-one

C16H12O5 — CID 143775868

IUPAC3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methylchromen-4-one
SMILESCc1cc(O)c2c(=O)c(-c3ccc(O)c(O)c3)coc2c1
InChIInChI=1S/C16H12O5/c1-8-4-13(19)15-14(5-8)21-7-10(16(15)20)9-2-3-11(17)12(18)6-9/h2-7,17-19H,1H3
InChIKeyJIKXWNNWUFILKU-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.89
Rot. Bonds1

About 3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methylchromen-4-one

3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methylchromen-4-one (PubChem CID 143775868) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methylchromen-4-one.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methylchromen-4-one
PubChem CID143775868
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Name3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methylchromen-4-one
SMILESCc1cc(O)c2c(=O)c(-c3ccc(O)c(O)c3)coc2c1
InChIInChI=1S/C16H12O5/c1-8-4-13(19)15-14(5-8)21-7-10(16(15)20)9-2-3-11(17)12(18)6-9/h2-7,17-19H,1H3
InChIKeyJIKXWNNWUFILKU-UHFFFAOYSA-N
XLogP2.89
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.89
H-Bond Donors ≤ 53
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

3-(3-chloro-4-hydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 90876444
CID 66722646
CID 66722646
calcium;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;hydride
CID 173012040
5-hydroxy-7-methyl-3-(2-methyl-1,3-thiazol-4-yl)chromen-4-one
CID 5403337
3-(4-chlorophenyl)-5,7-dihydroxychromen-4-one
CID 5398360
3,9-bis(3,4-dimethoxyphenyl)-5-hydroxypyrano[2,3-h]chromene-4,10-dione
CID 127051628
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 161247477
3-(3,4-dihydroxyphenyl)-7-hydroxy-5,8-dimethoxychromen-4-one
CID 10853861
3-(3,4-dihydroxy-5-methylphenyl)-5,6,7-trihydroxychromen-4-one
CID 121449503
5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one
CID 11013649
7-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5-hydroxychromen-4-one
CID 11271963
5-fluoro-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methylchromen-4-one
CID 141110226

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methylchromen-4-one?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methylchromen-4-one (CID 143775868) is 3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methylchromen-4-one.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methylchromen-4-one?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methylchromen-4-one is Cc1cc(O)c2c(=O)c(-c3ccc(O)c(O)c3)coc2c1.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methylchromen-4-one?
The InChIKey is JIKXWNNWUFILKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5/c1-8-4-13(19)15-14(5-8)21-7-10(16(15)20)9-2-3-11(17)12(18)6-9/h2-7,17-19H,1H3.
What are the key properties of 3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methylchromen-4-one?
3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methylchromen-4-one has a molecular weight of 284.27 g/mol, XLogP of 2.89, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methylchromen-4-one is sourced from PubChem (CID 143775868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).