2-[[2-(3-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]-1,3-dioxoisoindole-5-carboxylic acid

C24H16N4O6 — CID 172994574

IUPAC2-[[2-(3-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCOc1cccc(-c2nc3ccc(C(=O)NN4C(=O)c5ccc(C(=O)O)cc5C4=O)cc3[nH]2)c1
InChIInChI=1S/C24H16N4O6/c1-34-15-4-2-3-12(9-15)20-25-18-8-6-13(11-19(18)26-20)21(29)27-28-22(30)16-7-5-14(24(32)33)10-17(16)23(28)31/h2-11H,1H3,(H,25,26)(H,27,29)(H,32,33)
InChIKeyQYYYLKFCGCPSDG-UHFFFAOYSA-N
MW456.41 g/mol
LogP2.88
Rot. Bonds5

About 2-[[2-(3-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]-1,3-dioxoisoindole-5-carboxylic acid

2-[[2-(3-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 172994574) has the molecular formula C24H16N4O6 and a molecular weight of 456.41 g/mol. Its IUPAC name is 2-[[2-(3-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(3-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID172994574
Molecular FormulaC24H16N4O6
Molecular Weight456.41 g/mol
Exact Mass456.11
IUPAC Name2-[[2-(3-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCOc1cccc(-c2nc3ccc(C(=O)NN4C(=O)c5ccc(C(=O)O)cc5C4=O)cc3[nH]2)c1
InChIInChI=1S/C24H16N4O6/c1-34-15-4-2-3-12(9-15)20-25-18-8-6-13(11-19(18)26-20)21(29)27-28-22(30)16-7-5-14(24(32)33)10-17(16)23(28)31/h2-11H,1H3,(H,25,26)(H,27,29)(H,32,33)
InChIKeyQYYYLKFCGCPSDG-UHFFFAOYSA-N
XLogP2.88
TPSA141.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 52.88
H-Bond Donors ≤ 53
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 2-[[2-(3-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[[2-(3-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]-1,3-dioxoisoindole-5-carboxylic acid (CID 172994574) is 2-[[2-(3-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[[2-(3-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[[2-(3-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]-1,3-dioxoisoindole-5-carboxylic acid is COc1cccc(-c2nc3ccc(C(=O)NN4C(=O)c5ccc(C(=O)O)cc5C4=O)cc3[nH]2)c1.
What is the InChIKey of 2-[[2-(3-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is QYYYLKFCGCPSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O6/c1-34-15-4-2-3-12(9-15)20-25-18-8-6-13(11-19(18)26-20)21(29)27-28-22(30)16-7-5-14(24(32)33)10-17(16)23(28)31/h2-11H,1H3,(H,25,26)(H,27,29)(H,32,33).
What are the key properties of 2-[[2-(3-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]-1,3-dioxoisoindole-5-carboxylic acid?
2-[[2-(3-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 456.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methoxyphenyl)-3H-benzimidazole-5-carbonyl]amino]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 172994574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).