2-[[4-(2,3-dihydroxyphenyl)-2,3-dihydroxyphenyl]methyl]isoindole-1,3-dione

C21H15NO6 — CID 59740424

IUPAC2-[[4-(2,3-dihydroxyphenyl)-2,3-dihydroxyphenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(-c2cccc(O)c2O)c(O)c1O
InChIInChI=1S/C21H15NO6/c23-16-7-3-6-12(18(16)25)13-9-8-11(17(24)19(13)26)10-22-20(27)14-4-1-2-5-15(14)21(22)28/h1-9,23-26H,10H2
InChIKeyHPDFQIHQCFQOEU-UHFFFAOYSA-N
MW377.35 g/mol
LogP2.97
Rot. Bonds3

About 2-[[4-(2,3-dihydroxyphenyl)-2,3-dihydroxyphenyl]methyl]isoindole-1,3-dione

2-[[4-(2,3-dihydroxyphenyl)-2,3-dihydroxyphenyl]methyl]isoindole-1,3-dione (PubChem CID 59740424) has the molecular formula C21H15NO6 and a molecular weight of 377.35 g/mol. Its IUPAC name is 2-[[4-(2,3-dihydroxyphenyl)-2,3-dihydroxyphenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(2,3-dihydroxyphenyl)-2,3-dihydroxyphenyl]methyl]isoindole-1,3-dione
PubChem CID59740424
Molecular FormulaC21H15NO6
Molecular Weight377.35 g/mol
Exact Mass377.09
IUPAC Name2-[[4-(2,3-dihydroxyphenyl)-2,3-dihydroxyphenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(-c2cccc(O)c2O)c(O)c1O
InChIInChI=1S/C21H15NO6/c23-16-7-3-6-12(18(16)25)13-9-8-11(17(24)19(13)26)10-22-20(27)14-4-1-2-5-15(14)21(22)28/h1-9,23-26H,10H2
InChIKeyHPDFQIHQCFQOEU-UHFFFAOYSA-N
XLogP2.97
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dihydroxyphenyl)benzene-1,2,3-triol
CID 87697352
2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione
CID 91971420
6-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluoro-3-hydroxybenzoic acid
CID 70232214
3-[2-(2,3-dihydroxyphenyl)phenyl]benzene-1,2-diol
CID 59253869
2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethylphenyl]methyl]isoindole-1,3-dione
CID 5094148
6-amino-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylbenzoic acid
CID 23444673
2-(1H-indol-3-ylmethyl)isoindole-1,3-dione
CID 12504745
2-[(3-chloro-2-methylphenyl)methyl]isoindole-1,3-dione
CID 59323393
2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-4-ethenylphenyl]methyl]isoindole-1,3-dione
CID 172539643
2-[(3-amino-2-fluorophenyl)methyl]isoindole-1,3-dione
CID 107347604
5-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid
CID 11152598
2-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione
CID 73292298

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dihydroxyphenyl)-2,3-dihydroxyphenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-(2,3-dihydroxyphenyl)-2,3-dihydroxyphenyl]methyl]isoindole-1,3-dione (CID 59740424) is 2-[[4-(2,3-dihydroxyphenyl)-2,3-dihydroxyphenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(2,3-dihydroxyphenyl)-2,3-dihydroxyphenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-(2,3-dihydroxyphenyl)-2,3-dihydroxyphenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(-c2cccc(O)c2O)c(O)c1O.
What is the InChIKey of 2-[[4-(2,3-dihydroxyphenyl)-2,3-dihydroxyphenyl]methyl]isoindole-1,3-dione?
The InChIKey is HPDFQIHQCFQOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO6/c23-16-7-3-6-12(18(16)25)13-9-8-11(17(24)19(13)26)10-22-20(27)14-4-1-2-5-15(14)21(22)28/h1-9,23-26H,10H2.
What are the key properties of 2-[[4-(2,3-dihydroxyphenyl)-2,3-dihydroxyphenyl]methyl]isoindole-1,3-dione?
2-[[4-(2,3-dihydroxyphenyl)-2,3-dihydroxyphenyl]methyl]isoindole-1,3-dione has a molecular weight of 377.35 g/mol, XLogP of 2.97, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dihydroxyphenyl)-2,3-dihydroxyphenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 59740424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).