2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxyselenochromen-4-one

C20H20O6Se — CID 142747654

IUPAC2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxyselenochromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3[se]2)cc1OC
InChIInChI=1S/C20H20O6Se/c1-22-13-7-6-11(8-14(13)23-2)16-9-12(21)18-17(27-16)10-15(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3
InChIKeyRGQWZRDVFZXYDZ-UHFFFAOYSA-N
MW435.33 g/mol
LogP2.97
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxyselenochromen-4-one

2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxyselenochromen-4-one (PubChem CID 142747654) has the molecular formula C20H20O6Se and a molecular weight of 435.33 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxyselenochromen-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxyselenochromen-4-one
PubChem CID142747654
Molecular FormulaC20H20O6Se
Molecular Weight435.33 g/mol
Exact Mass436.04
IUPAC Name2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxyselenochromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3[se]2)cc1OC
InChIInChI=1S/C20H20O6Se/c1-22-13-7-6-11(8-14(13)23-2)16-9-12(21)18-17(27-16)10-15(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3
InChIKeyRGQWZRDVFZXYDZ-UHFFFAOYSA-N
XLogP2.97
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-oxochromen-5-yl] acetate
CID 12679339
2-(3,4-dimethoxyphenyl)-6,7,8-trimethoxychromen-4-one
CID 44584772
2-(4-methoxyphenyl)selenochromen-4-one
CID 12615363
methyl 3-acetyl-1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate
CID 19688639
3-(3,4-dimethoxyphenyl)-6,7,8-trimethoxychromen-4-one
CID 91973754
10-(3,4-dimethoxyphenyl)-9-hydroxy-5,6,7-trimethoxy-3,4-dihydro-2H-anthracen-1-one
CID 19688731
4-(3,4,5-trimethoxyphenyl)benzamide
CID 39746262
methyl 1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxy-3-(2-methylpropanoyl)naphthalene-2-carboxylate
CID 19688665
2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one
CID 158796402
5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one
CID 45276907
2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-3,7-dimethoxychromen-4-one
CID 14376225
2,3,4-trimethoxybenzo[8]annulene-5,6-dione
CID 71411380

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxyselenochromen-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxyselenochromen-4-one (CID 142747654) is 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxyselenochromen-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxyselenochromen-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxyselenochromen-4-one is COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3[se]2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxyselenochromen-4-one?
The InChIKey is RGQWZRDVFZXYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6Se/c1-22-13-7-6-11(8-14(13)23-2)16-9-12(21)18-17(27-16)10-15(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxyselenochromen-4-one?
2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxyselenochromen-4-one has a molecular weight of 435.33 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxyselenochromen-4-one is sourced from PubChem (CID 142747654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).