9-(1,3-benzodioxol-5-yl)-2-(benzylideneamino)-4-hydroxy-6,7-dimethoxy-3H-benzo[f]isoindol-1-one

C28H22N2O6 — CID 139511907

IUPAC9-(1,3-benzodioxol-5-yl)-2-(benzylideneamino)-4-hydroxy-6,7-dimethoxy-3H-benzo[f]isoindol-1-one
SMILESCOc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)N(N=Cc1ccccc1)C3
InChIInChI=1S/C28H22N2O6/c1-33-22-11-18-19(12-23(22)34-2)27(31)20-14-30(29-13-16-6-4-3-5-7-16)28(32)26(20)25(18)17-8-9-21-24(10-17)36-15-35-21/h3-13,31H,14-15H2,1-2H3
InChIKeyXAKWQPGLNDVUDH-UHFFFAOYSA-N
MW482.49 g/mol
LogP4.95
Rot. Bonds5

About 9-(1,3-benzodioxol-5-yl)-2-(benzylideneamino)-4-hydroxy-6,7-dimethoxy-3H-benzo[f]isoindol-1-one

9-(1,3-benzodioxol-5-yl)-2-(benzylideneamino)-4-hydroxy-6,7-dimethoxy-3H-benzo[f]isoindol-1-one (PubChem CID 139511907) has the molecular formula C28H22N2O6 and a molecular weight of 482.49 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-2-(benzylideneamino)-4-hydroxy-6,7-dimethoxy-3H-benzo[f]isoindol-1-one.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-yl)-2-(benzylideneamino)-4-hydroxy-6,7-dimethoxy-3H-benzo[f]isoindol-1-one
PubChem CID139511907
Molecular FormulaC28H22N2O6
Molecular Weight482.49 g/mol
Exact Mass482.15
IUPAC Name9-(1,3-benzodioxol-5-yl)-2-(benzylideneamino)-4-hydroxy-6,7-dimethoxy-3H-benzo[f]isoindol-1-one
SMILESCOc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)N(N=Cc1ccccc1)C3
InChIInChI=1S/C28H22N2O6/c1-33-22-11-18-19(12-23(22)34-2)27(31)20-14-30(29-13-16-6-4-3-5-7-16)28(32)26(20)25(18)17-8-9-21-24(10-17)36-15-35-21/h3-13,31H,14-15H2,1-2H3
InChIKeyXAKWQPGLNDVUDH-UHFFFAOYSA-N
XLogP4.95
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)-2-(benzylideneamino)-4-hydroxy-6,7-dimethoxy-3H-benzo[f]isoindol-1-one?
The IUPAC name of 9-(1,3-benzodioxol-5-yl)-2-(benzylideneamino)-4-hydroxy-6,7-dimethoxy-3H-benzo[f]isoindol-1-one (CID 139511907) is 9-(1,3-benzodioxol-5-yl)-2-(benzylideneamino)-4-hydroxy-6,7-dimethoxy-3H-benzo[f]isoindol-1-one.
What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-2-(benzylideneamino)-4-hydroxy-6,7-dimethoxy-3H-benzo[f]isoindol-1-one?
The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-2-(benzylideneamino)-4-hydroxy-6,7-dimethoxy-3H-benzo[f]isoindol-1-one is COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)N(N=Cc1ccccc1)C3.
What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-2-(benzylideneamino)-4-hydroxy-6,7-dimethoxy-3H-benzo[f]isoindol-1-one?
The InChIKey is XAKWQPGLNDVUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O6/c1-33-22-11-18-19(12-23(22)34-2)27(31)20-14-30(29-13-16-6-4-3-5-7-16)28(32)26(20)25(18)17-8-9-21-24(10-17)36-15-35-21/h3-13,31H,14-15H2,1-2H3.
What are the key properties of 9-(1,3-benzodioxol-5-yl)-2-(benzylideneamino)-4-hydroxy-6,7-dimethoxy-3H-benzo[f]isoindol-1-one?
9-(1,3-benzodioxol-5-yl)-2-(benzylideneamino)-4-hydroxy-6,7-dimethoxy-3H-benzo[f]isoindol-1-one has a molecular weight of 482.49 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-yl)-2-(benzylideneamino)-4-hydroxy-6,7-dimethoxy-3H-benzo[f]isoindol-1-one is sourced from PubChem (CID 139511907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).