3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoic acid

C21H18N2O6 — CID 2885307

IUPAC3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1
InChIInChI=1S/C21H18N2O6/c24-18(22-14-4-1-3-13(9-14)21(27)28)12-6-7-16-17(10-12)20(26)23(19(16)25)11-15-5-2-8-29-15/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,22,24)(H,27,28)
InChIKeyKPXBFDNDBXNEAQ-UHFFFAOYSA-N
MW394.38 g/mol
LogP2.41
Rot. Bonds5

About 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoic acid

3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoic acid (PubChem CID 2885307) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoic acid
PubChem CID2885307
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1
InChIInChI=1S/C21H18N2O6/c24-18(22-14-4-1-3-13(9-14)21(27)28)12-6-7-16-17(10-12)20(26)23(19(16)25)11-15-5-2-8-29-15/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,22,24)(H,27,28)
InChIKeyKPXBFDNDBXNEAQ-UHFFFAOYSA-N
XLogP2.41
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.41
H-Bond Donors ≤ 52
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 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoic acid (CID 2885307) is 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1.
What is the InChIKey of 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is KPXBFDNDBXNEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6/c24-18(22-14-4-1-3-13(9-14)21(27)28)12-6-7-16-17(10-12)20(26)23(19(16)25)11-15-5-2-8-29-15/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,22,24)(H,27,28).
What are the key properties of 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoic acid?
3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 394.38 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 2885307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).