methyl 1,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-4-carboxylate

C17H22N2O5 — CID 166152004

IUPACmethyl 1,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(OCC(=O)OC(C)(C)C)cc2c1nc(C)n2C
InChIInChI=1S/C17H22N2O5/c1-10-18-15-12(16(21)22-6)7-11(8-13(15)19(10)5)23-9-14(20)24-17(2,3)4/h7-8H,9H2,1-6H3
InChIKeyJPUKNMSSFLBJJQ-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.39
Rot. Bonds4

About methyl 1,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-4-carboxylate

methyl 1,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-4-carboxylate (PubChem CID 166152004) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is methyl 1,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-4-carboxylate
PubChem CID166152004
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Namemethyl 1,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(OCC(=O)OC(C)(C)C)cc2c1nc(C)n2C
InChIInChI=1S/C17H22N2O5/c1-10-18-15-12(16(21)22-6)7-11(8-13(15)19(10)5)23-9-14(20)24-17(2,3)4/h7-8H,9H2,1-6H3
InChIKeyJPUKNMSSFLBJJQ-UHFFFAOYSA-N
XLogP2.39
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-4-carboxylate?
The IUPAC name of methyl 1,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-4-carboxylate (CID 166152004) is methyl 1,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 1,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-4-carboxylate?
The canonical SMILES for methyl 1,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-4-carboxylate is COC(=O)c1cc(OCC(=O)OC(C)(C)C)cc2c1nc(C)n2C.
What is the InChIKey of methyl 1,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-4-carboxylate?
The InChIKey is JPUKNMSSFLBJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-10-18-15-12(16(21)22-6)7-11(8-13(15)19(10)5)23-9-14(20)24-17(2,3)4/h7-8H,9H2,1-6H3.
What are the key properties of methyl 1,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-4-carboxylate?
methyl 1,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-4-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-4-carboxylate is sourced from PubChem (CID 166152004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).