2-[4-[[2-butyl-6-(2-hydroxyethyl)-5-methyl-4,7-dioxobenzimidazol-1-yl]methyl]phenyl]benzoic acid

C28H28N2O5 — CID 22419125

IUPAC2-[4-[[2-butyl-6-(2-hydroxyethyl)-5-methyl-4,7-dioxobenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2c(n1Cc1ccc(-c3ccccc3C(=O)O)cc1)C(=O)C(CCO)=C(C)C2=O
InChIInChI=1S/C28H28N2O5/c1-3-4-9-23-29-24-25(27(33)20(14-15-31)17(2)26(24)32)30(23)16-18-10-12-19(13-11-18)21-7-5-6-8-22(21)28(34)35/h5-8,10-13,31H,3-4,9,14-16H2,1-2H3,(H,34,35)
InChIKeyLJLMVPCKZCBEIR-UHFFFAOYSA-N
MW472.54 g/mol
LogP4.72
Rot. Bonds9

About 2-[4-[[2-butyl-6-(2-hydroxyethyl)-5-methyl-4,7-dioxobenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-butyl-6-(2-hydroxyethyl)-5-methyl-4,7-dioxobenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 22419125) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-[4-[[2-butyl-6-(2-hydroxyethyl)-5-methyl-4,7-dioxobenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-6-(2-hydroxyethyl)-5-methyl-4,7-dioxobenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID22419125
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name2-[4-[[2-butyl-6-(2-hydroxyethyl)-5-methyl-4,7-dioxobenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2c(n1Cc1ccc(-c3ccccc3C(=O)O)cc1)C(=O)C(CCO)=C(C)C2=O
InChIInChI=1S/C28H28N2O5/c1-3-4-9-23-29-24-25(27(33)20(14-15-31)17(2)26(24)32)30(23)16-18-10-12-19(13-11-18)21-7-5-6-8-22(21)28(34)35/h5-8,10-13,31H,3-4,9,14-16H2,1-2H3,(H,34,35)
InChIKeyLJLMVPCKZCBEIR-UHFFFAOYSA-N
XLogP4.72
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 2-[4-[[2-butyl-6-(2-hydroxyethyl)-5-methyl-4,7-dioxobenzimidazol-1-yl]methyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(2-butyl-5-cyano-6-methyl-4,7-dioxobenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 22419149
2-butyl-6-(3-hydroxypropyl)-5-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4,7-dione
CID 22419152
2-butyl-7-(2,2-dimethylpropylidene)-5-(2-hydroxyethyl)-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-one
CID 67747042
2-[4-[(2-butylthieno[2,3-d]imidazol-1-yl)methyl]phenyl]benzoic acid
CID 19370639
2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19963336
2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
CID 54517027
2-[4-[(2-butylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]benzoic acid
CID 67910451
5-benzylsulfanyl-2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 21479010
2-[4-[[2-butyl-5-cyano-4-(1-hydroxyethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19036160
2-[4-[(2-butyl-6-phenylmethoxybenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 57265953
2-[4-[[3-butyl-5-oxo-1-(2-phenylethyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 90812924
2-[4-[[2-(3-hydroxypropyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15069285

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-6-(2-hydroxyethyl)-5-methyl-4,7-dioxobenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-6-(2-hydroxyethyl)-5-methyl-4,7-dioxobenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 22419125) is 2-[4-[[2-butyl-6-(2-hydroxyethyl)-5-methyl-4,7-dioxobenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-6-(2-hydroxyethyl)-5-methyl-4,7-dioxobenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-6-(2-hydroxyethyl)-5-methyl-4,7-dioxobenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc2c(n1Cc1ccc(-c3ccccc3C(=O)O)cc1)C(=O)C(CCO)=C(C)C2=O.
What is the InChIKey of 2-[4-[[2-butyl-6-(2-hydroxyethyl)-5-methyl-4,7-dioxobenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is LJLMVPCKZCBEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-3-4-9-23-29-24-25(27(33)20(14-15-31)17(2)26(24)32)30(23)16-18-10-12-19(13-11-18)21-7-5-6-8-22(21)28(34)35/h5-8,10-13,31H,3-4,9,14-16H2,1-2H3,(H,34,35).
What are the key properties of 2-[4-[[2-butyl-6-(2-hydroxyethyl)-5-methyl-4,7-dioxobenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-6-(2-hydroxyethyl)-5-methyl-4,7-dioxobenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 472.54 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-6-(2-hydroxyethyl)-5-methyl-4,7-dioxobenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 22419125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).