methyl 7-hydroxy-1-(2-methoxyethyl)-2-methyl-6-(3-oxo-3-phenylpropyl)benzimidazole-5-carboxylate

C22H24N2O5 — CID 67219754

IUPACmethyl 7-hydroxy-1-(2-methoxyethyl)-2-methyl-6-(3-oxo-3-phenylpropyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(C)nc2cc(C(=O)OC)c(CCC(=O)c3ccccc3)c(O)c21
InChIInChI=1S/C22H24N2O5/c1-14-23-18-13-17(22(27)29-3)16(21(26)20(18)24(14)11-12-28-2)9-10-19(25)15-7-5-4-6-8-15/h4-8,13,26H,9-12H2,1-3H3
InChIKeyGMXUVRFAMUABHP-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.30
Rot. Bonds8

About methyl 7-hydroxy-1-(2-methoxyethyl)-2-methyl-6-(3-oxo-3-phenylpropyl)benzimidazole-5-carboxylate

methyl 7-hydroxy-1-(2-methoxyethyl)-2-methyl-6-(3-oxo-3-phenylpropyl)benzimidazole-5-carboxylate (PubChem CID 67219754) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is methyl 7-hydroxy-1-(2-methoxyethyl)-2-methyl-6-(3-oxo-3-phenylpropyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-hydroxy-1-(2-methoxyethyl)-2-methyl-6-(3-oxo-3-phenylpropyl)benzimidazole-5-carboxylate
PubChem CID67219754
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Namemethyl 7-hydroxy-1-(2-methoxyethyl)-2-methyl-6-(3-oxo-3-phenylpropyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(C)nc2cc(C(=O)OC)c(CCC(=O)c3ccccc3)c(O)c21
InChIInChI=1S/C22H24N2O5/c1-14-23-18-13-17(22(27)29-3)16(21(26)20(18)24(14)11-12-28-2)9-10-19(25)15-7-5-4-6-8-15/h4-8,13,26H,9-12H2,1-3H3
InChIKeyGMXUVRFAMUABHP-UHFFFAOYSA-N
XLogP3.30
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 6-[(dimethylamino)methyl]-7-hydroxy-1-(2-methoxyethyl)-2-methylbenzimidazole-5-carboxylate
CID 67219768
3-[2,6-dihydroxy-3-(methoxymethyl)phenyl]-1-phenylpropan-1-one
CID 171615163
methyl 2-(3-oxo-3-phenylpropyl)benzoate
CID 122221957
7-[(2-fluorophenyl)methoxy]-1-(2-methoxyethyl)-N,N,2-trimethylbenzimidazole-5-carboxamide
CID 71191424
3-methoxy-1-phenylpropan-1-one
CID 10942788
methyl 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylate
CID 75487822
6-acetamido-3-(2-methoxyethyl)-2-pyridin-2-ylbenzimidazole-4-carboxylic acid
CID 118760384
1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543015
methyl 2-[3-(3-bromophenyl)-3-oxopropyl]-3-methylbenzoate
CID 141425299
methyl 3-hydroxy-4-(3-oxo-3-phenylpropyl)benzoate
CID 134845595
(1-carbamoylcycloprop-2-en-1-yl) 8-hydroxy-2,3-dimethyl-7-(3-oxo-3-phenylpropyl)imidazo[1,2-a]pyridine-6-carboxylate
CID 91054454
3-(2,6-dihydroxy-3-methylphenyl)-1-phenylpropan-1-one
CID 171615161

Frequently Asked Questions

What is the IUPAC name of methyl 7-hydroxy-1-(2-methoxyethyl)-2-methyl-6-(3-oxo-3-phenylpropyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 7-hydroxy-1-(2-methoxyethyl)-2-methyl-6-(3-oxo-3-phenylpropyl)benzimidazole-5-carboxylate (CID 67219754) is methyl 7-hydroxy-1-(2-methoxyethyl)-2-methyl-6-(3-oxo-3-phenylpropyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 7-hydroxy-1-(2-methoxyethyl)-2-methyl-6-(3-oxo-3-phenylpropyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 7-hydroxy-1-(2-methoxyethyl)-2-methyl-6-(3-oxo-3-phenylpropyl)benzimidazole-5-carboxylate is COCCn1c(C)nc2cc(C(=O)OC)c(CCC(=O)c3ccccc3)c(O)c21.
What is the InChIKey of methyl 7-hydroxy-1-(2-methoxyethyl)-2-methyl-6-(3-oxo-3-phenylpropyl)benzimidazole-5-carboxylate?
The InChIKey is GMXUVRFAMUABHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-14-23-18-13-17(22(27)29-3)16(21(26)20(18)24(14)11-12-28-2)9-10-19(25)15-7-5-4-6-8-15/h4-8,13,26H,9-12H2,1-3H3.
What are the key properties of methyl 7-hydroxy-1-(2-methoxyethyl)-2-methyl-6-(3-oxo-3-phenylpropyl)benzimidazole-5-carboxylate?
methyl 7-hydroxy-1-(2-methoxyethyl)-2-methyl-6-(3-oxo-3-phenylpropyl)benzimidazole-5-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-hydroxy-1-(2-methoxyethyl)-2-methyl-6-(3-oxo-3-phenylpropyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 67219754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).