7-(2,2-dimethylpropanoyloxymethyl)-2-ethyl-3-[[4-(2-oxalophenyl)phenyl]methyl]benzimidazole-4-carboxylic acid

C31H30N2O7 — CID 67626401

IUPAC7-(2,2-dimethylpropanoyloxymethyl)-2-ethyl-3-[[4-(2-oxalophenyl)phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESCCc1nc2c(COC(=O)C(C)(C)C)ccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2C(=O)C(=O)O)cc1
InChIInChI=1S/C31H30N2O7/c1-5-24-32-25-20(17-40-30(39)31(2,3)4)14-15-23(28(35)36)26(25)33(24)16-18-10-12-19(13-11-18)21-8-6-7-9-22(21)27(34)29(37)38/h6-15H,5,16-17H2,1-4H3,(H,35,36)(H,37,38)
InChIKeyXAZBNDYUSWZHNI-UHFFFAOYSA-N
MW542.59 g/mol
LogP5.37
Rot. Bonds9

About 7-(2,2-dimethylpropanoyloxymethyl)-2-ethyl-3-[[4-(2-oxalophenyl)phenyl]methyl]benzimidazole-4-carboxylic acid

7-(2,2-dimethylpropanoyloxymethyl)-2-ethyl-3-[[4-(2-oxalophenyl)phenyl]methyl]benzimidazole-4-carboxylic acid (PubChem CID 67626401) has the molecular formula C31H30N2O7 and a molecular weight of 542.59 g/mol. Its IUPAC name is 7-(2,2-dimethylpropanoyloxymethyl)-2-ethyl-3-[[4-(2-oxalophenyl)phenyl]methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name7-(2,2-dimethylpropanoyloxymethyl)-2-ethyl-3-[[4-(2-oxalophenyl)phenyl]methyl]benzimidazole-4-carboxylic acid
PubChem CID67626401
Molecular FormulaC31H30N2O7
Molecular Weight542.59 g/mol
Exact Mass542.21
IUPAC Name7-(2,2-dimethylpropanoyloxymethyl)-2-ethyl-3-[[4-(2-oxalophenyl)phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESCCc1nc2c(COC(=O)C(C)(C)C)ccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2C(=O)C(=O)O)cc1
InChIInChI=1S/C31H30N2O7/c1-5-24-32-25-20(17-40-30(39)31(2,3)4)14-15-23(28(35)36)26(25)33(24)16-18-10-12-19(13-11-18)21-8-6-7-9-22(21)27(34)29(37)38/h6-15H,5,16-17H2,1-4H3,(H,35,36)(H,37,38)
InChIKeyXAZBNDYUSWZHNI-UHFFFAOYSA-N
XLogP5.37
TPSA135.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-(2,2-dimethylpropanoyloxymethyl)-2-ethyl-3-[[4-(2-oxalophenyl)phenyl]methyl]benzimidazole-4-carboxylic acid with MolForge

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Related Compounds

2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
CID 54517027
2-[4-[[4,7-dibromo-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid
CID 88528280
2-[4-[[2-(2,2-dimethylpropyl)-4-methylsulfanyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid
CID 57151988
tert-butyl 2-[4-[[2,5-diethyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 150987455
2-(2,2-dimethylpropanoyloxymethyl)-5-(2-hydroxypropan-2-yl)-3-[[4-(2-oxalophenyl)phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid;hydrochloride
CID 67808103
5-(2-hydroxypropan-2-yl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[[4-(2-oxalophenyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 19378943
2-[4-[[2-butyl-5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 10552093
1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid
CID 70051902
5-acetyl-2-ethyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid
CID 67783525
2-[4-[(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 15069341
3-[(3-carboxy-4-phenylphenyl)methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid
CID 19036285
2-[4-[[6-[(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)amino]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54171740

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropanoyloxymethyl)-2-ethyl-3-[[4-(2-oxalophenyl)phenyl]methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 7-(2,2-dimethylpropanoyloxymethyl)-2-ethyl-3-[[4-(2-oxalophenyl)phenyl]methyl]benzimidazole-4-carboxylic acid (CID 67626401) is 7-(2,2-dimethylpropanoyloxymethyl)-2-ethyl-3-[[4-(2-oxalophenyl)phenyl]methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 7-(2,2-dimethylpropanoyloxymethyl)-2-ethyl-3-[[4-(2-oxalophenyl)phenyl]methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 7-(2,2-dimethylpropanoyloxymethyl)-2-ethyl-3-[[4-(2-oxalophenyl)phenyl]methyl]benzimidazole-4-carboxylic acid is CCc1nc2c(COC(=O)C(C)(C)C)ccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2C(=O)C(=O)O)cc1.
What is the InChIKey of 7-(2,2-dimethylpropanoyloxymethyl)-2-ethyl-3-[[4-(2-oxalophenyl)phenyl]methyl]benzimidazole-4-carboxylic acid?
The InChIKey is XAZBNDYUSWZHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O7/c1-5-24-32-25-20(17-40-30(39)31(2,3)4)14-15-23(28(35)36)26(25)33(24)16-18-10-12-19(13-11-18)21-8-6-7-9-22(21)27(34)29(37)38/h6-15H,5,16-17H2,1-4H3,(H,35,36)(H,37,38).
What are the key properties of 7-(2,2-dimethylpropanoyloxymethyl)-2-ethyl-3-[[4-(2-oxalophenyl)phenyl]methyl]benzimidazole-4-carboxylic acid?
7-(2,2-dimethylpropanoyloxymethyl)-2-ethyl-3-[[4-(2-oxalophenyl)phenyl]methyl]benzimidazole-4-carboxylic acid has a molecular weight of 542.59 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethylpropanoyloxymethyl)-2-ethyl-3-[[4-(2-oxalophenyl)phenyl]methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 67626401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).