methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3H-benzimidazol-1-yl]benzoate

C20H17N3O4 — CID 167061903

IUPACmethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3H-benzimidazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(=O)[nH]c3ccc(-c4c(C)noc4C)cc32)cc1
InChIInChI=1S/C20H17N3O4/c1-11-18(12(2)27-22-11)14-6-9-16-17(10-14)23(20(25)21-16)15-7-4-13(5-8-15)19(24)26-3/h4-10H,1-3H3,(H,21,25)
InChIKeyXWZFUVYMYXCSEM-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.38
Rot. Bonds3

About methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3H-benzimidazol-1-yl]benzoate

methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3H-benzimidazol-1-yl]benzoate (PubChem CID 167061903) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3H-benzimidazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3H-benzimidazol-1-yl]benzoate
PubChem CID167061903
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Namemethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3H-benzimidazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(=O)[nH]c3ccc(-c4c(C)noc4C)cc32)cc1
InChIInChI=1S/C20H17N3O4/c1-11-18(12(2)27-22-11)14-6-9-16-17(10-14)23(20(25)21-16)15-7-4-13(5-8-15)19(24)26-3/h4-10H,1-3H3,(H,21,25)
InChIKeyXWZFUVYMYXCSEM-UHFFFAOYSA-N
XLogP3.38
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3H-benzimidazol-1-yl]benzoate?
The IUPAC name of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3H-benzimidazol-1-yl]benzoate (CID 167061903) is methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3H-benzimidazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3H-benzimidazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3H-benzimidazol-1-yl]benzoate is COC(=O)c1ccc(-n2c(=O)[nH]c3ccc(-c4c(C)noc4C)cc32)cc1.
What is the InChIKey of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3H-benzimidazol-1-yl]benzoate?
The InChIKey is XWZFUVYMYXCSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-11-18(12(2)27-22-11)14-6-9-16-17(10-14)23(20(25)21-16)15-7-4-13(5-8-15)19(24)26-3/h4-10H,1-3H3,(H,21,25).
What are the key properties of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3H-benzimidazol-1-yl]benzoate?
methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3H-benzimidazol-1-yl]benzoate has a molecular weight of 363.37 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3H-benzimidazol-1-yl]benzoate is sourced from PubChem (CID 167061903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).