4-[(3R)-3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate

C18H12N3O4- — CID 6988076

IUPAC4-[(3R)-3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESO=C([O-])c1ccc(N2C(=O)C[C@@H](n3cnc4ccccc43)C2=O)cc1
InChIInChI=1S/C18H13N3O4/c22-16-9-15(20-10-19-13-3-1-2-4-14(13)20)17(23)21(16)12-7-5-11(6-8-12)18(24)25/h1-8,10,15H,9H2,(H,24,25)/p-1/t15-/m1/s1
InChIKeyJJWKVXMKBKOFIF-OAHLLOKOSA-M
MW334.31 g/mol
LogP0.90
Rot. Bonds3

About 4-[(3R)-3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate

4-[(3R)-3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 6988076) has the molecular formula C18H12N3O4- and a molecular weight of 334.31 g/mol. Its IUPAC name is 4-[(3R)-3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name4-[(3R)-3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID6988076
Molecular FormulaC18H12N3O4-
Molecular Weight334.31 g/mol
Exact Mass334.08
IUPAC Name4-[(3R)-3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESO=C([O-])c1ccc(N2C(=O)C[C@@H](n3cnc4ccccc43)C2=O)cc1
InChIInChI=1S/C18H13N3O4/c22-16-9-15(20-10-19-13-3-1-2-4-14(13)20)17(23)21(16)12-7-5-11(6-8-12)18(24)25/h1-8,10,15H,9H2,(H,24,25)/p-1/t15-/m1/s1
InChIKeyJJWKVXMKBKOFIF-OAHLLOKOSA-M
XLogP0.90
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(benzimidazol-1-yl)-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 3130213
3-[3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 5239203
4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 7829632
4-[(3R)-3-[2-(4-hydroxybenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2447455
4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]benzoate
CID 7082296
4-[(3S)-2,5-dioxo-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate
CID 6959795
(3R)-1-(4-acetylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1238469
4-(benzimidazol-1-yl)-1,1-dioxothiolan-3-ol
CID 60665758
4-[[2-(benzimidazol-1-yl)acetyl]amino]benzoate
CID 6969911
6-(benzimidazol-1-yl)cyclohept-2-en-1-one
CID 101434263
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 6923576
2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 4653975

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of 4-[(3R)-3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 6988076) is 4-[(3R)-3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for 4-[(3R)-3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for 4-[(3R)-3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate is O=C([O-])c1ccc(N2C(=O)C[C@@H](n3cnc4ccccc43)C2=O)cc1.
What is the InChIKey of 4-[(3R)-3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is JJWKVXMKBKOFIF-OAHLLOKOSA-M. The full InChI is InChI=1S/C18H13N3O4/c22-16-9-15(20-10-19-13-3-1-2-4-14(13)20)17(23)21(16)12-7-5-11(6-8-12)18(24)25/h1-8,10,15H,9H2,(H,24,25)/p-1/t15-/m1/s1.
What are the key properties of 4-[(3R)-3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
4-[(3R)-3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 334.31 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 6988076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).