1-(3H-benzimidazol-5-yl)-4-hexanoyl-5-(3-methylphenyl)pyrrolidine-2,3-dione

C24H25N3O3 — CID 123494079

IUPAC1-(3H-benzimidazol-5-yl)-4-hexanoyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCCCC(=O)C1C(=O)C(=O)N(c2ccc3nc[nH]c3c2)C1c1cccc(C)c1
InChIInChI=1S/C24H25N3O3/c1-3-4-5-9-20(28)21-22(16-8-6-7-15(2)12-16)27(24(30)23(21)29)17-10-11-18-19(13-17)26-14-25-18/h6-8,10-14,21-22H,3-5,9H2,1-2H3,(H,25,26)
InChIKeyCFZCTCZLWPHINN-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.29
Rot. Bonds7

About 1-(3H-benzimidazol-5-yl)-4-hexanoyl-5-(3-methylphenyl)pyrrolidine-2,3-dione

1-(3H-benzimidazol-5-yl)-4-hexanoyl-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 123494079) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-4-hexanoyl-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-4-hexanoyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID123494079
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name1-(3H-benzimidazol-5-yl)-4-hexanoyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCCCC(=O)C1C(=O)C(=O)N(c2ccc3nc[nH]c3c2)C1c1cccc(C)c1
InChIInChI=1S/C24H25N3O3/c1-3-4-5-9-20(28)21-22(16-8-6-7-15(2)12-16)27(24(30)23(21)29)17-10-11-18-19(13-17)26-14-25-18/h6-8,10-14,21-22H,3-5,9H2,1-2H3,(H,25,26)
InChIKeyCFZCTCZLWPHINN-UHFFFAOYSA-N
XLogP4.29
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(3H-benzimidazol-5-yl)-5-ethyl-4-hexanoylpyrrolidine-2,3-dione
CID 123846046
1-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-4-butanoylpyrrolidine-2,3-dione
CID 123182617
1-(3H-benzimidazol-5-yl)-4-butanoyl-5-(1H-imidazol-5-yl)pyrrolidine-2,3-dione
CID 123225479
1-(3H-benzimidazol-5-yl)-5-(furan-2-yl)-4-(3-methylbutanoyl)pyrrolidine-2,3-dione
CID 123599027
1-(3H-benzimidazol-5-yl)-4-(3-methylbutanoyl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione
CID 123215530
4-acetyl-1-(3H-benzimidazol-5-yl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione
CID 123919281
1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione
CID 123226027
1-(3H-benzimidazol-5-yl)-5-(4,5-dimethylfuran-2-yl)-4-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 123757557
1-(3H-benzimidazol-5-yl)-5-[5-(hydroxymethyl)furan-2-yl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 123231992
(4S)-3-(3H-benzimidazol-5-yl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 51029940
3-(3H-benzimidazol-5-yl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 67036550
1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione
CID 90950346

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-4-hexanoyl-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-4-hexanoyl-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 123494079) is 1-(3H-benzimidazol-5-yl)-4-hexanoyl-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-4-hexanoyl-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-4-hexanoyl-5-(3-methylphenyl)pyrrolidine-2,3-dione is CCCCCC(=O)C1C(=O)C(=O)N(c2ccc3nc[nH]c3c2)C1c1cccc(C)c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-4-hexanoyl-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is CFZCTCZLWPHINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-3-4-5-9-20(28)21-22(16-8-6-7-15(2)12-16)27(24(30)23(21)29)17-10-11-18-19(13-17)26-14-25-18/h6-8,10-14,21-22H,3-5,9H2,1-2H3,(H,25,26).
What are the key properties of 1-(3H-benzimidazol-5-yl)-4-hexanoyl-5-(3-methylphenyl)pyrrolidine-2,3-dione?
1-(3H-benzimidazol-5-yl)-4-hexanoyl-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 403.48 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-4-hexanoyl-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 123494079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).