7,8-dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one

C21H20O5 — CID 16733845

IUPAC7,8-dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
SMILESCOc1ccc(-c2coc3c(O)c(O)c(CC=C(C)C)cc3c2=O)cc1
InChIInChI=1S/C21H20O5/c1-12(2)4-5-14-10-16-19(23)17(11-26-21(16)20(24)18(14)22)13-6-8-15(25-3)9-7-13/h4,6-11,22,24H,5H2,1-3H3
InChIKeyQUMJXMLQYYGVBX-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.39
Rot. Bonds4

About 7,8-dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one

7,8-dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one (PubChem CID 16733845) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 7,8-dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one.

Molecular Properties

Compound Name7,8-dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
PubChem CID16733845
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name7,8-dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
SMILESCOc1ccc(-c2coc3c(O)c(O)c(CC=C(C)C)cc3c2=O)cc1
InChIInChI=1S/C21H20O5/c1-12(2)4-5-14-10-16-19(23)17(11-26-21(16)20(24)18(14)22)13-6-8-15(25-3)9-7-13/h4,6-11,22,24H,5H2,1-3H3
InChIKeyQUMJXMLQYYGVBX-UHFFFAOYSA-N
XLogP4.39
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.39
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one?
The IUPAC name of 7,8-dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one (CID 16733845) is 7,8-dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one.
What is the SMILES notation for 7,8-dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one?
The canonical SMILES for 7,8-dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one is COc1ccc(-c2coc3c(O)c(O)c(CC=C(C)C)cc3c2=O)cc1.
What is the InChIKey of 7,8-dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one?
The InChIKey is QUMJXMLQYYGVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-12(2)4-5-14-10-16-19(23)17(11-26-21(16)20(24)18(14)22)13-6-8-15(25-3)9-7-13/h4,6-11,22,24H,5H2,1-3H3.
What are the key properties of 7,8-dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one?
7,8-dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one has a molecular weight of 352.39 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one is sourced from PubChem (CID 16733845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).