2-(2,5-dimethoxyphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione

C24H16N2O6 — CID 1036863

IUPAC2-(2,5-dimethoxyphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
SMILESCOc1ccc(OC)c(N2C(=O)c3ccc(-c4nc5ccccc5c(=O)o4)cc3C2=O)c1
InChIInChI=1S/C24H16N2O6/c1-30-14-8-10-20(31-2)19(12-14)26-22(27)15-9-7-13(11-17(15)23(26)28)21-25-18-6-4-3-5-16(18)24(29)32-21/h3-12H,1-2H3
InChIKeyDGOANQMJLNHLKM-UHFFFAOYSA-N
MW428.40 g/mol
LogP3.67
Rot. Bonds4

About 2-(2,5-dimethoxyphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione

2-(2,5-dimethoxyphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione (PubChem CID 1036863) has the molecular formula C24H16N2O6 and a molecular weight of 428.40 g/mol. Its IUPAC name is 2-(2,5-dimethoxyphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,5-dimethoxyphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
PubChem CID1036863
Molecular FormulaC24H16N2O6
Molecular Weight428.40 g/mol
Exact Mass428.10
IUPAC Name2-(2,5-dimethoxyphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
SMILESCOc1ccc(OC)c(N2C(=O)c3ccc(-c4nc5ccccc5c(=O)o4)cc3C2=O)c1
InChIInChI=1S/C24H16N2O6/c1-30-14-8-10-20(31-2)19(12-14)26-22(27)15-9-7-13(11-17(15)23(26)28)21-25-18-6-4-3-5-16(18)24(29)32-21/h3-12H,1-2H3
InChIKeyDGOANQMJLNHLKM-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 2-(2,5-dimethoxyphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
The IUPAC name of 2-(2,5-dimethoxyphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione (CID 1036863) is 2-(2,5-dimethoxyphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,5-dimethoxyphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(2,5-dimethoxyphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione is COc1ccc(OC)c(N2C(=O)c3ccc(-c4nc5ccccc5c(=O)o4)cc3C2=O)c1.
What is the InChIKey of 2-(2,5-dimethoxyphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
The InChIKey is DGOANQMJLNHLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O6/c1-30-14-8-10-20(31-2)19(12-14)26-22(27)15-9-7-13(11-17(15)23(26)28)21-25-18-6-4-3-5-16(18)24(29)32-21/h3-12H,1-2H3.
What are the key properties of 2-(2,5-dimethoxyphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
2-(2,5-dimethoxyphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-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 2-(2,5-dimethoxyphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 1036863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).