3-(3,4-dimethoxyphenyl)-6,7-dihydroxychromen-4-one

C17H14O6 — CID 21270169

IUPAC3-(3,4-dimethoxyphenyl)-6,7-dihydroxychromen-4-one
SMILESCOc1ccc(-c2coc3cc(O)c(O)cc3c2=O)cc1OC
InChIInChI=1S/C17H14O6/c1-21-14-4-3-9(5-16(14)22-2)11-8-23-15-7-13(19)12(18)6-10(15)17(11)20/h3-8,18-19H,1-2H3
InChIKeySLKFBPQMCSYKSY-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.89
Rot. Bonds3

About 3-(3,4-dimethoxyphenyl)-6,7-dihydroxychromen-4-one

3-(3,4-dimethoxyphenyl)-6,7-dihydroxychromen-4-one (PubChem CID 21270169) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-6,7-dihydroxychromen-4-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-6,7-dihydroxychromen-4-one
PubChem CID21270169
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Name3-(3,4-dimethoxyphenyl)-6,7-dihydroxychromen-4-one
SMILESCOc1ccc(-c2coc3cc(O)c(O)cc3c2=O)cc1OC
InChIInChI=1S/C17H14O6/c1-21-14-4-3-9(5-16(14)22-2)11-8-23-15-7-13(19)12(18)6-10(15)17(11)20/h3-8,18-19H,1-2H3
InChIKeySLKFBPQMCSYKSY-UHFFFAOYSA-N
XLogP2.89
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-6,7-dihydroxychromen-4-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-6,7-dihydroxychromen-4-one (CID 21270169) is 3-(3,4-dimethoxyphenyl)-6,7-dihydroxychromen-4-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-6,7-dihydroxychromen-4-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-6,7-dihydroxychromen-4-one is COc1ccc(-c2coc3cc(O)c(O)cc3c2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-6,7-dihydroxychromen-4-one?
The InChIKey is SLKFBPQMCSYKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6/c1-21-14-4-3-9(5-16(14)22-2)11-8-23-15-7-13(19)12(18)6-10(15)17(11)20/h3-8,18-19H,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-6,7-dihydroxychromen-4-one?
3-(3,4-dimethoxyphenyl)-6,7-dihydroxychromen-4-one has a molecular weight of 314.29 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-6,7-dihydroxychromen-4-one is sourced from PubChem (CID 21270169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).