ethyl 4-[2-(2,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-3-methyl-4-oxobutanoate

C22H24N2O5 — CID 70558649

IUPACethyl 4-[2-(2,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-3-methyl-4-oxobutanoate
SMILESCCOC(=O)CC(C)C(=O)c1ccc2nc(-c3ccc(OC)cc3OC)[nH]c2c1
InChIInChI=1S/C22H24N2O5/c1-5-29-20(25)10-13(2)21(26)14-6-9-17-18(11-14)24-22(23-17)16-8-7-15(27-3)12-19(16)28-4/h6-9,11-13H,5,10H2,1-4H3,(H,23,24)
InChIKeyGXUVZQPIXCWLNE-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.02
Rot. Bonds8

About ethyl 4-[2-(2,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-3-methyl-4-oxobutanoate

ethyl 4-[2-(2,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-3-methyl-4-oxobutanoate (PubChem CID 70558649) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is ethyl 4-[2-(2,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-(2,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-3-methyl-4-oxobutanoate
PubChem CID70558649
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Nameethyl 4-[2-(2,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-3-methyl-4-oxobutanoate
SMILESCCOC(=O)CC(C)C(=O)c1ccc2nc(-c3ccc(OC)cc3OC)[nH]c2c1
InChIInChI=1S/C22H24N2O5/c1-5-29-20(25)10-13(2)21(26)14-6-9-17-18(11-14)24-22(23-17)16-8-7-15(27-3)12-19(16)28-4/h6-9,11-13H,5,10H2,1-4H3,(H,23,24)
InChIKeyGXUVZQPIXCWLNE-UHFFFAOYSA-N
XLogP4.02
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-(2,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-3-methyl-4-oxobutanoate with MolForge

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Related Compounds

2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxamide
CID 70492577
2-(2-methoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonyl chloride
CID 88711769
2-(2,5-dimethoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 26370448
2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 70493239
ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
CID 134694491
ethyl 4-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]butanoate
CID 103597171
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide
CID 136781359
3-methyl-4-oxo-4-(2-pyridin-4-yl-3H-benzimidazol-5-yl)butanoic acid
CID 19827878
ethyl (3S)-3-amino-3-[3-(2,4-dimethoxyphenyl)phenyl]propanoate
CID 140935430
2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxylate
CID 138618318
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23943546
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110527233

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-3-methyl-4-oxobutanoate?
The IUPAC name of ethyl 4-[2-(2,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-3-methyl-4-oxobutanoate (CID 70558649) is ethyl 4-[2-(2,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-3-methyl-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[2-(2,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-3-methyl-4-oxobutanoate?
The canonical SMILES for ethyl 4-[2-(2,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-3-methyl-4-oxobutanoate is CCOC(=O)CC(C)C(=O)c1ccc2nc(-c3ccc(OC)cc3OC)[nH]c2c1.
What is the InChIKey of ethyl 4-[2-(2,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-3-methyl-4-oxobutanoate?
The InChIKey is GXUVZQPIXCWLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-5-29-20(25)10-13(2)21(26)14-6-9-17-18(11-14)24-22(23-17)16-8-7-15(27-3)12-19(16)28-4/h6-9,11-13H,5,10H2,1-4H3,(H,23,24).
What are the key properties of ethyl 4-[2-(2,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-3-methyl-4-oxobutanoate?
ethyl 4-[2-(2,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-3-methyl-4-oxobutanoate has a molecular weight of 396.44 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 70558649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).