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

C23H21NO6 — CID 90317230

IUPAC9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-2-methyl-3H-benzo[f]isoindol-1-one
SMILESCOc1cc2c(OC)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)N(C)C3
InChIInChI=1S/C23H21NO6/c1-24-10-15-21(23(24)25)20(12-5-6-16-19(7-12)30-11-29-16)13-8-17(26-2)18(27-3)9-14(13)22(15)28-4/h5-9H,10-11H2,1-4H3
InChIKeyDEBFDFKGQLNOLP-UHFFFAOYSA-N
MW407.42 g/mol
LogP3.85
Rot. Bonds4

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

9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-2-methyl-3H-benzo[f]isoindol-1-one (PubChem CID 90317230) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-2-methyl-3H-benzo[f]isoindol-1-one.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-2-methyl-3H-benzo[f]isoindol-1-one
PubChem CID90317230
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-2-methyl-3H-benzo[f]isoindol-1-one
SMILESCOc1cc2c(OC)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)N(C)C3
InChIInChI=1S/C23H21NO6/c1-24-10-15-21(23(24)25)20(12-5-6-16-19(7-12)30-11-29-16)13-8-17(26-2)18(27-3)9-14(13)22(15)28-4/h5-9H,10-11H2,1-4H3
InChIKeyDEBFDFKGQLNOLP-UHFFFAOYSA-N
XLogP3.85
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-2-methyl-3H-benzo[f]isoindol-1-one?
The IUPAC name of 9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-2-methyl-3H-benzo[f]isoindol-1-one (CID 90317230) is 9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-2-methyl-3H-benzo[f]isoindol-1-one.
What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-2-methyl-3H-benzo[f]isoindol-1-one?
The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-2-methyl-3H-benzo[f]isoindol-1-one is COc1cc2c(OC)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)N(C)C3.
What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-2-methyl-3H-benzo[f]isoindol-1-one?
The InChIKey is DEBFDFKGQLNOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6/c1-24-10-15-21(23(24)25)20(12-5-6-16-19(7-12)30-11-29-16)13-8-17(26-2)18(27-3)9-14(13)22(15)28-4/h5-9H,10-11H2,1-4H3.
What are the key properties of 9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-2-methyl-3H-benzo[f]isoindol-1-one?
9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-2-methyl-3H-benzo[f]isoindol-1-one has a molecular weight of 407.42 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-2-methyl-3H-benzo[f]isoindol-1-one is sourced from PubChem (CID 90317230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).