2-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid

C22H19N3O5 — CID 108715343

IUPAC2-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid
SMILESCCC(=O)C1=C(O)C(=O)N(c2nc3ccc(C(=O)O)cc3[nH]2)C1c1cccc(C)c1
InChIInChI=1S/C22H19N3O5/c1-3-16(26)17-18(12-6-4-5-11(2)9-12)25(20(28)19(17)27)22-23-14-8-7-13(21(29)30)10-15(14)24-22/h4-10,18,27H,3H2,1-2H3,(H,23,24)(H,29,30)
InChIKeyNPEJOZLWGBGOFQ-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.45
Rot. Bonds5

About 2-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid

2-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 108715343) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid
PubChem CID108715343
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name2-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid
SMILESCCC(=O)C1=C(O)C(=O)N(c2nc3ccc(C(=O)O)cc3[nH]2)C1c1cccc(C)c1
InChIInChI=1S/C22H19N3O5/c1-3-16(26)17-18(12-6-4-5-11(2)9-12)25(20(28)19(17)27)22-23-14-8-7-13(21(29)30)10-15(14)24-22/h4-10,18,27H,3H2,1-2H3,(H,23,24)(H,29,30)
InChIKeyNPEJOZLWGBGOFQ-UHFFFAOYSA-N
XLogP3.45
TPSA123.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1H-benzimidazol-2-yl)-4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108585225
2-[(3E)-3-[hydroxy-(3-nitrophenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
CID 108715324
2-[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
CID 108715338
2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid
CID 108700475
2-[(3E)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
CID 108715354
1-(1H-benzimidazol-2-yl)-4-hydroxy-3-propanoyl-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108592594
2-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
CID 108700435
1-(1H-benzimidazol-2-yl)-4-hydroxy-3-propanoyl-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108590595
1-(1H-benzimidazol-2-yl)-4-hydroxy-2-(5-methylfuran-2-yl)-3-propanoyl-2H-pyrrol-5-one
CID 108609864
1-(3-fluorophenyl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108618551
(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108585202
2-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
CID 108709749

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid (CID 108715343) is 2-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid is CCC(=O)C1=C(O)C(=O)N(c2nc3ccc(C(=O)O)cc3[nH]2)C1c1cccc(C)c1.
What is the InChIKey of 2-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is NPEJOZLWGBGOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-3-16(26)17-18(12-6-4-5-11(2)9-12)25(20(28)19(17)27)22-23-14-8-7-13(21(29)30)10-15(14)24-22/h4-10,18,27H,3H2,1-2H3,(H,23,24)(H,29,30).
What are the key properties of 2-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid?
2-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 405.41 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 108715343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).