2-[4-[5-(5-carboxy-1,3-dioxoisoindol-2-yl)-1H-benzimidazol-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C31H16N4O8 — CID 135421487

IUPAC2-[4-[5-(5-carboxy-1,3-dioxoisoindol-2-yl)-1H-benzimidazol-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(-c3nc4cc(N5C(=O)c6ccc(C(=O)O)cc6C5=O)ccc4[nH]3)cc1)C2=O
InChIInChI=1S/C31H16N4O8/c36-26-19-8-3-15(30(40)41)11-21(19)28(38)34(26)17-5-1-14(2-6-17)25-32-23-10-7-18(13-24(23)33-25)35-27(37)20-9-4-16(31(42)43)12-22(20)29(35)39/h1-13H,(H,32,33)(H,40,41)(H,42,43)
InChIKeyHTEHEIRADRAUND-UHFFFAOYSA-N
MW572.49 g/mol
LogP4.23
Rot. Bonds5

About 2-[4-[5-(5-carboxy-1,3-dioxoisoindol-2-yl)-1H-benzimidazol-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[4-[5-(5-carboxy-1,3-dioxoisoindol-2-yl)-1H-benzimidazol-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 135421487) has the molecular formula C31H16N4O8 and a molecular weight of 572.49 g/mol. Its IUPAC name is 2-[4-[5-(5-carboxy-1,3-dioxoisoindol-2-yl)-1H-benzimidazol-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[5-(5-carboxy-1,3-dioxoisoindol-2-yl)-1H-benzimidazol-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID135421487
Molecular FormulaC31H16N4O8
Molecular Weight572.49 g/mol
Exact Mass572.10
IUPAC Name2-[4-[5-(5-carboxy-1,3-dioxoisoindol-2-yl)-1H-benzimidazol-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(-c3nc4cc(N5C(=O)c6ccc(C(=O)O)cc6C5=O)ccc4[nH]3)cc1)C2=O
InChIInChI=1S/C31H16N4O8/c36-26-19-8-3-15(30(40)41)11-21(19)28(38)34(26)17-5-1-14(2-6-17)25-32-23-10-7-18(13-24(23)33-25)35-27(37)20-9-4-16(31(42)43)12-22(20)29(35)39/h1-13H,(H,32,33)(H,40,41)(H,42,43)
InChIKeyHTEHEIRADRAUND-UHFFFAOYSA-N
XLogP4.23
TPSA178.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.49
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[4-[5-(5-carboxy-1,3-dioxoisoindol-2-yl)-1H-benzimidazol-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[4-[5-(5-carboxy-1,3-dioxoisoindol-2-yl)-1H-benzimidazol-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 135421487) is 2-[4-[5-(5-carboxy-1,3-dioxoisoindol-2-yl)-1H-benzimidazol-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[5-(5-carboxy-1,3-dioxoisoindol-2-yl)-1H-benzimidazol-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[4-[5-(5-carboxy-1,3-dioxoisoindol-2-yl)-1H-benzimidazol-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(-c3nc4cc(N5C(=O)c6ccc(C(=O)O)cc6C5=O)ccc4[nH]3)cc1)C2=O.
What is the InChIKey of 2-[4-[5-(5-carboxy-1,3-dioxoisoindol-2-yl)-1H-benzimidazol-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is HTEHEIRADRAUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16N4O8/c36-26-19-8-3-15(30(40)41)11-21(19)28(38)34(26)17-5-1-14(2-6-17)25-32-23-10-7-18(13-24(23)33-25)35-27(37)20-9-4-16(31(42)43)12-22(20)29(35)39/h1-13H,(H,32,33)(H,40,41)(H,42,43).
What are the key properties of 2-[4-[5-(5-carboxy-1,3-dioxoisoindol-2-yl)-1H-benzimidazol-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[4-[5-(5-carboxy-1,3-dioxoisoindol-2-yl)-1H-benzimidazol-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 572.49 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(5-carboxy-1,3-dioxoisoindol-2-yl)-1H-benzimidazol-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 135421487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).