3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one

C21H20O6 — CID 102132811

IUPAC3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one
SMILESCOc1ccc(-c2oc3cc(OCC=C(C)C)cc(O)c3c(=O)c2O)cc1
InChIInChI=1S/C21H20O6/c1-12(2)8-9-26-15-10-16(22)18-17(11-15)27-21(20(24)19(18)23)13-4-6-14(25-3)7-5-13/h4-8,10-11,22,24H,9H2,1-3H3
InChIKeyAUORCQISJDNDKJ-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.22
Rot. Bonds5

About 3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one

3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one (PubChem CID 102132811) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one.

Molecular Properties

Compound Name3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one
PubChem CID102132811
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one
SMILESCOc1ccc(-c2oc3cc(OCC=C(C)C)cc(O)c3c(=O)c2O)cc1
InChIInChI=1S/C21H20O6/c1-12(2)8-9-26-15-10-16(22)18-17(11-15)27-21(20(24)19(18)23)13-4-6-14(25-3)7-5-13/h4-8,10-11,22,24H,9H2,1-3H3
InChIKeyAUORCQISJDNDKJ-UHFFFAOYSA-N
XLogP4.22
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-8-(3-methylbut-2-enyl)chromen-4-one
CID 53492213
5-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one
CID 131859007
3,5-dihydroxy-7-phenylmethoxy-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 12775837
7-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one
CID 163053489
methyl 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxyacetate
CID 44592398
3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one
CID 1424918
2-(4-chlorophenyl)-3-hydroxy-5-(3-methylbut-2-enoxy)chromen-4-one
CID 175154439
2-[4-(diethylphosphorylmethoxy)phenyl]-3,5,7-trihydroxychromen-4-one
CID 66601082
3,5-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxychromen-4-one
CID 12532439
3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one
CID 163585997
7-[(4-tert-butylphenyl)methoxy]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one
CID 142714408
3,5-dihydroxy-2-(3-hydroxy-2-methoxyphenyl)-7-methoxychromen-4-one
CID 11012936

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one?
The IUPAC name of 3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one (CID 102132811) is 3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one.
What is the SMILES notation for 3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one?
The canonical SMILES for 3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one is COc1ccc(-c2oc3cc(OCC=C(C)C)cc(O)c3c(=O)c2O)cc1.
What is the InChIKey of 3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one?
The InChIKey is AUORCQISJDNDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-12(2)8-9-26-15-10-16(22)18-17(11-15)27-21(20(24)19(18)23)13-4-6-14(25-3)7-5-13/h4-8,10-11,22,24H,9H2,1-3H3.
What are the key properties of 3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one?
3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one has a molecular weight of 368.39 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one is sourced from PubChem (CID 102132811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).