5-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2-phenylisoindole-1,3-dione

C24H16N2O6 — CID 2265809

IUPAC5-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2-phenylisoindole-1,3-dione
SMILESCOc1cc2nc(-c3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)oc(=O)c2cc1OC
InChIInChI=1S/C24H16N2O6/c1-30-19-11-17-18(12-20(19)31-2)25-21(32-24(17)29)13-8-9-15-16(10-13)23(28)26(22(15)27)14-6-4-3-5-7-14/h3-12H,1-2H3
InChIKeyCCTKIUSXPHBHMD-UHFFFAOYSA-N
MW428.40 g/mol
LogP3.67
Rot. Bonds4

About 5-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2-phenylisoindole-1,3-dione

5-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2-phenylisoindole-1,3-dione (PubChem CID 2265809) has the molecular formula C24H16N2O6 and a molecular weight of 428.40 g/mol. Its IUPAC name is 5-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2-phenylisoindole-1,3-dione.

Molecular Properties

Compound Name5-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2-phenylisoindole-1,3-dione
PubChem CID2265809
Molecular FormulaC24H16N2O6
Molecular Weight428.40 g/mol
Exact Mass428.10
IUPAC Name5-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2-phenylisoindole-1,3-dione
SMILESCOc1cc2nc(-c3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)oc(=O)c2cc1OC
InChIInChI=1S/C24H16N2O6/c1-30-19-11-17-18(12-20(19)31-2)25-21(32-24(17)29)13-8-9-15-16(10-13)23(28)26(22(15)27)14-6-4-3-5-7-14/h3-12H,1-2H3
InChIKeyCCTKIUSXPHBHMD-UHFFFAOYSA-N
XLogP3.67
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2-phenylisoindole-1,3-dione?
The IUPAC name of 5-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2-phenylisoindole-1,3-dione (CID 2265809) is 5-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2-phenylisoindole-1,3-dione.
What is the SMILES notation for 5-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2-phenylisoindole-1,3-dione?
The canonical SMILES for 5-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2-phenylisoindole-1,3-dione is COc1cc2nc(-c3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)oc(=O)c2cc1OC.
What is the InChIKey of 5-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2-phenylisoindole-1,3-dione?
The InChIKey is CCTKIUSXPHBHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O6/c1-30-19-11-17-18(12-20(19)31-2)25-21(32-24(17)29)13-8-9-15-16(10-13)23(28)26(22(15)27)14-6-4-3-5-7-14/h3-12H,1-2H3.
What are the key properties of 5-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2-phenylisoindole-1,3-dione?
5-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2-phenylisoindole-1,3-dione has a molecular weight of 428.40 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2-phenylisoindole-1,3-dione is sourced from PubChem (CID 2265809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).