4-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]benzoic acid

C23H12N2O6 — CID 1119100

IUPAC4-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)c3ccc(-c4nc5ccccc5c(=O)o4)cc3C2=O)cc1
InChIInChI=1S/C23H12N2O6/c26-20-15-10-7-13(19-24-18-4-2-1-3-16(18)23(30)31-19)11-17(15)21(27)25(20)14-8-5-12(6-9-14)22(28)29/h1-11H,(H,28,29)
InChIKeyJPXBHNPNQXUXHV-UHFFFAOYSA-N
MW412.36 g/mol
LogP3.35
Rot. Bonds3

About 4-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]benzoic acid

4-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]benzoic acid (PubChem CID 1119100) has the molecular formula C23H12N2O6 and a molecular weight of 412.36 g/mol. Its IUPAC name is 4-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]benzoic acid
PubChem CID1119100
Molecular FormulaC23H12N2O6
Molecular Weight412.36 g/mol
Exact Mass412.07
IUPAC Name4-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)c3ccc(-c4nc5ccccc5c(=O)o4)cc3C2=O)cc1
InChIInChI=1S/C23H12N2O6/c26-20-15-10-7-13(19-24-18-4-2-1-3-16(18)23(30)31-19)11-17(15)21(27)25(20)14-8-5-12(6-9-14)22(28)29/h1-11H,(H,28,29)
InChIKeyJPXBHNPNQXUXHV-UHFFFAOYSA-N
XLogP3.35
TPSA117.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]benzoic acid?
The IUPAC name of 4-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]benzoic acid (CID 1119100) is 4-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]benzoic acid.
What is the SMILES notation for 4-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]benzoic acid?
The canonical SMILES for 4-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)c3ccc(-c4nc5ccccc5c(=O)o4)cc3C2=O)cc1.
What is the InChIKey of 4-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]benzoic acid?
The InChIKey is JPXBHNPNQXUXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12N2O6/c26-20-15-10-7-13(19-24-18-4-2-1-3-16(18)23(30)31-19)11-17(15)21(27)25(20)14-8-5-12(6-9-14)22(28)29/h1-11H,(H,28,29).
What are the key properties of 4-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]benzoic acid?
4-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]benzoic acid has a molecular weight of 412.36 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]benzoic acid is sourced from PubChem (CID 1119100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).