2-(5,7-dihydroxy-6-methoxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzamide

C21H16N2O6 — CID 139589415

IUPAC2-(5,7-dihydroxy-6-methoxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzamide
SMILESCOc1c(O)cc2c(c1O)C(=O)c1c(cn(-c3ccccc3C(N)=O)c1C)C2=O
InChIInChI=1S/C21H16N2O6/c1-9-15-12(8-23(9)13-6-4-3-5-10(13)21(22)28)17(25)11-7-14(24)20(29-2)19(27)16(11)18(15)26/h3-8,24,27H,1-2H3,(H2,22,28)
InChIKeySTNSNJGXPASRKT-UHFFFAOYSA-N
MW392.37 g/mol
LogP2.08
Rot. Bonds3

About 2-(5,7-dihydroxy-6-methoxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzamide

2-(5,7-dihydroxy-6-methoxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzamide (PubChem CID 139589415) has the molecular formula C21H16N2O6 and a molecular weight of 392.37 g/mol. Its IUPAC name is 2-(5,7-dihydroxy-6-methoxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzamide.

Molecular Properties

Compound Name2-(5,7-dihydroxy-6-methoxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzamide
PubChem CID139589415
Molecular FormulaC21H16N2O6
Molecular Weight392.37 g/mol
Exact Mass392.10
IUPAC Name2-(5,7-dihydroxy-6-methoxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzamide
SMILESCOc1c(O)cc2c(c1O)C(=O)c1c(cn(-c3ccccc3C(N)=O)c1C)C2=O
InChIInChI=1S/C21H16N2O6/c1-9-15-12(8-23(9)13-6-4-3-5-10(13)21(22)28)17(25)11-7-14(24)20(29-2)19(27)16(11)18(15)26/h3-8,24,27H,1-2H3,(H2,22,28)
InChIKeySTNSNJGXPASRKT-UHFFFAOYSA-N
XLogP2.08
TPSA131.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxy-3,5-dimethoxyphenyl)(6-methoxy-1H-indol-3-yl)methanone
CID 11645570
Bostrycoidin
CID 72631
7-Desmethyl-6-methylbostrycoidin
CID 132967559
(3-hydroxy-4,5-dimethoxyphenyl)-(6-methoxy-1H-indol-3-yl)methanone
CID 44222489
[1-(6-Hydroxyhexyl)-6-methoxyindol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 45270426
(3-hydroxy-4,5-dimethoxyphenyl)-(5-methoxy-1H-indol-3-yl)methanone
CID 45485353
(2-Hydroxy-3,4,5-trimethoxyphenyl)-(1-methylindol-4-yl)methanone
CID 122182221
(2-Hydroxy-3,4,5-trimethoxyphenyl)-(1-methylindol-5-yl)methanone
CID 122182222
(2-hydroxy-3,4,5-trimethoxyphenyl)-(6-methoxy-1H-indol-3-yl)methanone
CID 122182223
(E)-N-hydroxy-3-[4-[[6-methoxy-3-(3,4,5-trimethoxybenzoyl)indol-1-yl]methyl]phenyl]prop-2-enamide
CID 137639551
N-hydroxy-4-[[6-methoxy-3-(3,4,5-trimethoxybenzoyl)indol-1-yl]methyl]benzamide
CID 137654946
(E)-N-hydroxy-3-[4-[[3-(3,4,5-trimethoxybenzoyl)indol-1-yl]methyl]phenyl]prop-2-enamide
CID 137659968

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dihydroxy-6-methoxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzamide?
The IUPAC name of 2-(5,7-dihydroxy-6-methoxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzamide (CID 139589415) is 2-(5,7-dihydroxy-6-methoxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzamide.
What is the SMILES notation for 2-(5,7-dihydroxy-6-methoxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzamide?
The canonical SMILES for 2-(5,7-dihydroxy-6-methoxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzamide is COc1c(O)cc2c(c1O)C(=O)c1c(cn(-c3ccccc3C(N)=O)c1C)C2=O.
What is the InChIKey of 2-(5,7-dihydroxy-6-methoxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzamide?
The InChIKey is STNSNJGXPASRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O6/c1-9-15-12(8-23(9)13-6-4-3-5-10(13)21(22)28)17(25)11-7-14(24)20(29-2)19(27)16(11)18(15)26/h3-8,24,27H,1-2H3,(H2,22,28).
What are the key properties of 2-(5,7-dihydroxy-6-methoxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzamide?
2-(5,7-dihydroxy-6-methoxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzamide has a molecular weight of 392.37 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dihydroxy-6-methoxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzamide is sourced from PubChem (CID 139589415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).