methyl 4-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-oxo-4H-chromen-7-yl]oxy]-3-oxobutanoate

C21H20O9 — CID 70546927

IUPACmethyl 4-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-oxo-4H-chromen-7-yl]oxy]-3-oxobutanoate
SMILESCOC(=O)CC(=O)COc1cc(O)c2c(c1)OC(c1ccc(OC)c(O)c1)C(=O)C2
InChIInChI=1S/C21H20O9/c1-27-18-4-3-11(5-16(18)24)21-17(25)9-14-15(23)7-13(8-19(14)30-21)29-10-12(22)6-20(26)28-2/h3-5,7-8,21,23-24H,6,9-10H2,1-2H3
InChIKeyVFIJMAZVSYQWJN-UHFFFAOYSA-N
MW416.38 g/mol
LogP1.86
Rot. Bonds7

About methyl 4-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-oxo-4H-chromen-7-yl]oxy]-3-oxobutanoate

methyl 4-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-oxo-4H-chromen-7-yl]oxy]-3-oxobutanoate (PubChem CID 70546927) has the molecular formula C21H20O9 and a molecular weight of 416.38 g/mol. Its IUPAC name is methyl 4-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-oxo-4H-chromen-7-yl]oxy]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-oxo-4H-chromen-7-yl]oxy]-3-oxobutanoate
PubChem CID70546927
Molecular FormulaC21H20O9
Molecular Weight416.38 g/mol
Exact Mass416.11
IUPAC Namemethyl 4-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-oxo-4H-chromen-7-yl]oxy]-3-oxobutanoate
SMILESCOC(=O)CC(=O)COc1cc(O)c2c(c1)OC(c1ccc(OC)c(O)c1)C(=O)C2
InChIInChI=1S/C21H20O9/c1-27-18-4-3-11(5-16(18)24)21-17(25)9-14-15(23)7-13(8-19(14)30-21)29-10-12(22)6-20(26)28-2/h3-5,7-8,21,23-24H,6,9-10H2,1-2H3
InChIKeyVFIJMAZVSYQWJN-UHFFFAOYSA-N
XLogP1.86
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-oxo-4H-chromen-7-yl]oxy]-3-oxobutanoate with MolForge

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Related Compounds

(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-one
CID 70318924
2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-4H-chromen-3-one
CID 175541735
2-[2-hydroxy-4-(3-hydroxy-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]acetic acid
CID 78056008
2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-chromen-3-one
CID 68923901
3-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]propane-1-sulfonate
CID 140666566
(2R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-3-one
CID 101023174
2-(3,4-dihydroxyphenyl)-4,7-dihydroxy-5-methoxy-4H-chromen-3-one
CID 91597186
5,7-dihydroxy-8-methoxy-2-phenyl-4H-chromen-3-one
CID 118870812
5-[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]pentanoic acid
CID 118672110
2-(3-hydroxy-4-methoxyphenyl)-7-(5-oxohexyl)-2,3-dihydrochromen-4-one
CID 118671021
3,4,5-trihydroxy-6-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid
CID 74430295
(2R)-2-(3-hydroxy-4-methoxyphenyl)-4-(1-phenylethylimino)-7-phenylmethoxy-2,3-dihydrochromen-5-ol
CID 171379420

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-oxo-4H-chromen-7-yl]oxy]-3-oxobutanoate?
The IUPAC name of methyl 4-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-oxo-4H-chromen-7-yl]oxy]-3-oxobutanoate (CID 70546927) is methyl 4-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-oxo-4H-chromen-7-yl]oxy]-3-oxobutanoate.
What is the SMILES notation for methyl 4-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-oxo-4H-chromen-7-yl]oxy]-3-oxobutanoate?
The canonical SMILES for methyl 4-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-oxo-4H-chromen-7-yl]oxy]-3-oxobutanoate is COC(=O)CC(=O)COc1cc(O)c2c(c1)OC(c1ccc(OC)c(O)c1)C(=O)C2.
What is the InChIKey of methyl 4-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-oxo-4H-chromen-7-yl]oxy]-3-oxobutanoate?
The InChIKey is VFIJMAZVSYQWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O9/c1-27-18-4-3-11(5-16(18)24)21-17(25)9-14-15(23)7-13(8-19(14)30-21)29-10-12(22)6-20(26)28-2/h3-5,7-8,21,23-24H,6,9-10H2,1-2H3.
What are the key properties of methyl 4-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-oxo-4H-chromen-7-yl]oxy]-3-oxobutanoate?
methyl 4-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-oxo-4H-chromen-7-yl]oxy]-3-oxobutanoate has a molecular weight of 416.38 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-oxo-4H-chromen-7-yl]oxy]-3-oxobutanoate is sourced from PubChem (CID 70546927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).