[2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-oxochromen-5-yl] acetate

C21H20O8 — CID 12679339

IUPAC[2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-oxochromen-5-yl] acetate
SMILESCOc1ccc(-c2cc(=O)c3c(OC(C)=O)c(OC)c(OC)cc3o2)cc1OC
InChIInChI=1S/C21H20O8/c1-11(22)28-21-19-13(23)9-15(12-6-7-14(24-2)16(8-12)25-3)29-17(19)10-18(26-4)20(21)27-5/h6-10H,1-5H3
InChIKeyONUXWYQXLLRJIT-UHFFFAOYSA-N
MW400.38 g/mol
LogP3.42
Rot. Bonds6

About [2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-oxochromen-5-yl] acetate

[2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-oxochromen-5-yl] acetate (PubChem CID 12679339) has the molecular formula C21H20O8 and a molecular weight of 400.38 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-oxochromen-5-yl] acetate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-oxochromen-5-yl] acetate
PubChem CID12679339
Molecular FormulaC21H20O8
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name[2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-oxochromen-5-yl] acetate
SMILESCOc1ccc(-c2cc(=O)c3c(OC(C)=O)c(OC)c(OC)cc3o2)cc1OC
InChIInChI=1S/C21H20O8/c1-11(22)28-21-19-13(23)9-15(12-6-7-14(24-2)16(8-12)25-3)29-17(19)10-18(26-4)20(21)27-5/h6-10H,1-5H3
InChIKeyONUXWYQXLLRJIT-UHFFFAOYSA-N
XLogP3.42
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate
CID 163008395
[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl] acetate
CID 71413141
2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one
CID 158796402
[6-acetyl-5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 165344781
[5-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 162873307
2-(3,4-dimethoxyphenyl)-6,7,8-trimethoxychromen-4-one
CID 44584772
2-(3,4-dimethoxyphenyl)chromen-4-one
CID 158873505
[4-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate
CID 124519226
2-[5-(carboxymethoxy)-2-[3-(carboxymethoxy)-4-methoxyphenyl]-4-oxochromen-7-yl]oxyacetic acid
CID 67582589
2-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxychromen-4-one
CID 14235163
6-amino-2-(3,4-dimethoxyphenyl)-7-methoxychromen-4-one
CID 72705992
5-hydroxy-6,7-dimethoxy-2-(4-phenylphenyl)chromen-4-one
CID 127039057

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-oxochromen-5-yl] acetate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-oxochromen-5-yl] acetate (CID 12679339) is [2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-oxochromen-5-yl] acetate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-oxochromen-5-yl] acetate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-oxochromen-5-yl] acetate is COc1ccc(-c2cc(=O)c3c(OC(C)=O)c(OC)c(OC)cc3o2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-oxochromen-5-yl] acetate?
The InChIKey is ONUXWYQXLLRJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O8/c1-11(22)28-21-19-13(23)9-15(12-6-7-14(24-2)16(8-12)25-3)29-17(19)10-18(26-4)20(21)27-5/h6-10H,1-5H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-oxochromen-5-yl] acetate?
[2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-oxochromen-5-yl] acetate has a molecular weight of 400.38 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-oxochromen-5-yl] acetate is sourced from PubChem (CID 12679339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).