2-(3,4-dimethoxyphenyl)-5,7,8-trihydroxychromen-4-one

C17H14O7 — CID 71403910

IUPAC2-(3,4-dimethoxyphenyl)-5,7,8-trihydroxychromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(O)cc(O)c(O)c3o2)cc1OC
InChIInChI=1S/C17H14O7/c1-22-12-4-3-8(5-14(12)23-2)13-7-10(19)15-9(18)6-11(20)16(21)17(15)24-13/h3-7,18,20-21H,1-2H3
InChIKeyYTPDDNWJLVAQMK-UHFFFAOYSA-N
MW330.29 g/mol
LogP2.59
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-5,7,8-trihydroxychromen-4-one

2-(3,4-dimethoxyphenyl)-5,7,8-trihydroxychromen-4-one (PubChem CID 71403910) has the molecular formula C17H14O7 and a molecular weight of 330.29 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5,7,8-trihydroxychromen-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5,7,8-trihydroxychromen-4-one
PubChem CID71403910
Molecular FormulaC17H14O7
Molecular Weight330.29 g/mol
Exact Mass330.07
IUPAC Name2-(3,4-dimethoxyphenyl)-5,7,8-trihydroxychromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(O)cc(O)c(O)c3o2)cc1OC
InChIInChI=1S/C17H14O7/c1-22-12-4-3-8(5-14(12)23-2)13-7-10(19)15-9(18)6-11(20)16(21)17(15)24-13/h3-7,18,20-21H,1-2H3
InChIKeyYTPDDNWJLVAQMK-UHFFFAOYSA-N
XLogP2.59
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dihydroxy-5-methoxyphenyl)-5,7,8-trihydroxychromen-4-one
CID 102403396
8-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 165429824
2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one
CID 158796402
2-[5-(5,7-dihydroxy-4-oxo-8-prop-2-enylchromen-2-yl)-2-methoxyphenoxy]acetic acid
CID 23212601
(10R)-10-(3,4-dimethoxyphenyl)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 99986406
ethyl 2-[5-(5,7-dihydroxy-4-oxo-8-propylchromen-2-yl)-2-methoxyphenoxy]acetate
CID 19065205
[5-(5,7-dihydroxy-8-nitro-4-oxochromen-2-yl)-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 101496531
2-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxychromen-4-one
CID 14235163
2-(3,4-dimethoxyphenyl)-6,7,8-trimethoxychromen-4-one
CID 44584772
3,5,7,8-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 15907673
3,5,7,8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 90744052
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 100995351

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5,7,8-trihydroxychromen-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5,7,8-trihydroxychromen-4-one (CID 71403910) is 2-(3,4-dimethoxyphenyl)-5,7,8-trihydroxychromen-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5,7,8-trihydroxychromen-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5,7,8-trihydroxychromen-4-one is COc1ccc(-c2cc(=O)c3c(O)cc(O)c(O)c3o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5,7,8-trihydroxychromen-4-one?
The InChIKey is YTPDDNWJLVAQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O7/c1-22-12-4-3-8(5-14(12)23-2)13-7-10(19)15-9(18)6-11(20)16(21)17(15)24-13/h3-7,18,20-21H,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5,7,8-trihydroxychromen-4-one?
2-(3,4-dimethoxyphenyl)-5,7,8-trihydroxychromen-4-one has a molecular weight of 330.29 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5,7,8-trihydroxychromen-4-one is sourced from PubChem (CID 71403910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).