4-[2-(1,3-benzodioxol-5-yl)-1,3-dioxoisoindole-5-carbonyl]benzoate

C23H12NO7- — CID 2185642

IUPAC4-[2-(1,3-benzodioxol-5-yl)-1,3-dioxoisoindole-5-carbonyl]benzoate
SMILESO=C([O-])c1ccc(C(=O)c2ccc3c(c2)C(=O)N(c2ccc4c(c2)OCO4)C3=O)cc1
InChIInChI=1S/C23H13NO7/c25-20(12-1-3-13(4-2-12)23(28)29)14-5-7-16-17(9-14)22(27)24(21(16)26)15-6-8-18-19(10-15)31-11-30-18/h1-10H,11H2,(H,28,29)/p-1
InChIKeyDLYXDTALDNMUCC-UHFFFAOYSA-M
MW414.35 g/mol
LogP1.81
Rot. Bonds4

About 4-[2-(1,3-benzodioxol-5-yl)-1,3-dioxoisoindole-5-carbonyl]benzoate

4-[2-(1,3-benzodioxol-5-yl)-1,3-dioxoisoindole-5-carbonyl]benzoate (PubChem CID 2185642) has the molecular formula C23H12NO7- and a molecular weight of 414.35 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yl)-1,3-dioxoisoindole-5-carbonyl]benzoate.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-yl)-1,3-dioxoisoindole-5-carbonyl]benzoate
PubChem CID2185642
Molecular FormulaC23H12NO7-
Molecular Weight414.35 g/mol
Exact Mass414.06
IUPAC Name4-[2-(1,3-benzodioxol-5-yl)-1,3-dioxoisoindole-5-carbonyl]benzoate
SMILESO=C([O-])c1ccc(C(=O)c2ccc3c(c2)C(=O)N(c2ccc4c(c2)OCO4)C3=O)cc1
InChIInChI=1S/C23H13NO7/c25-20(12-1-3-13(4-2-12)23(28)29)14-5-7-16-17(9-14)22(27)24(21(16)26)15-6-8-18-19(10-15)31-11-30-18/h1-10H,11H2,(H,28,29)/p-1
InChIKeyDLYXDTALDNMUCC-UHFFFAOYSA-M
XLogP1.81
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6920498
5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione
CID 102076477
1,3-dioxo-2-pyridin-4-ylisoindole-5-carboxylate
CID 5054154
5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 2832508
2-(1,3-benzodioxol-5-yl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione
CID 15999173
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 24610188
4-(1,3-dioxo-2-phenylisoindole-5-carbonyl)phthalic acid
CID 57076792
2-[4-(4-amino-N-methylanilino)phenyl]-5-[2-[4-(4-amino-N-methylanilino)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 170376519
4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 7046804
2-[3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-(methylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 171350332
N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3954517
1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone
CID 43337774

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-1,3-dioxoisoindole-5-carbonyl]benzoate?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-1,3-dioxoisoindole-5-carbonyl]benzoate (CID 2185642) is 4-[2-(1,3-benzodioxol-5-yl)-1,3-dioxoisoindole-5-carbonyl]benzoate.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yl)-1,3-dioxoisoindole-5-carbonyl]benzoate?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yl)-1,3-dioxoisoindole-5-carbonyl]benzoate is O=C([O-])c1ccc(C(=O)c2ccc3c(c2)C(=O)N(c2ccc4c(c2)OCO4)C3=O)cc1.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yl)-1,3-dioxoisoindole-5-carbonyl]benzoate?
The InChIKey is DLYXDTALDNMUCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H13NO7/c25-20(12-1-3-13(4-2-12)23(28)29)14-5-7-16-17(9-14)22(27)24(21(16)26)15-6-8-18-19(10-15)31-11-30-18/h1-10H,11H2,(H,28,29)/p-1.
What are the key properties of 4-[2-(1,3-benzodioxol-5-yl)-1,3-dioxoisoindole-5-carbonyl]benzoate?
4-[2-(1,3-benzodioxol-5-yl)-1,3-dioxoisoindole-5-carbonyl]benzoate has a molecular weight of 414.35 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-yl)-1,3-dioxoisoindole-5-carbonyl]benzoate is sourced from PubChem (CID 2185642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).