2-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C23H14N2O5 — CID 10237626

IUPAC2-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1ccc2nc(-c3cccc(N4C(=O)c5ccc(C(=O)O)cc5C4=O)c3)oc2c1
InChIInChI=1S/C23H14N2O5/c1-12-5-8-18-19(9-12)30-20(24-18)13-3-2-4-15(10-13)25-21(26)16-7-6-14(23(28)29)11-17(16)22(25)27/h2-11H,1H3,(H,28,29)
InChIKeyYLLULMDVGBEWNG-UHFFFAOYSA-N
MW398.37 g/mol
LogP4.30
Rot. Bonds3

About 2-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 10237626) has the molecular formula C23H14N2O5 and a molecular weight of 398.37 g/mol. Its IUPAC name is 2-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID10237626
Molecular FormulaC23H14N2O5
Molecular Weight398.37 g/mol
Exact Mass398.09
IUPAC Name2-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1ccc2nc(-c3cccc(N4C(=O)c5ccc(C(=O)O)cc5C4=O)c3)oc2c1
InChIInChI=1S/C23H14N2O5/c1-12-5-8-18-19(9-12)30-20(24-18)13-3-2-4-15(10-13)25-21(26)16-7-6-14(23(28)29)11-17(16)22(25)27/h2-11H,1H3,(H,28,29)
InChIKeyYLLULMDVGBEWNG-UHFFFAOYSA-N
XLogP4.30
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 10237626) is 2-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid is Cc1ccc2nc(-c3cccc(N4C(=O)c5ccc(C(=O)O)cc5C4=O)c3)oc2c1.
What is the InChIKey of 2-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is YLLULMDVGBEWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O5/c1-12-5-8-18-19(9-12)30-20(24-18)13-3-2-4-15(10-13)25-21(26)16-7-6-14(23(28)29)11-17(16)22(25)27/h2-11H,1H3,(H,28,29).
What are the key properties of 2-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 398.37 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 10237626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).