methyl 1-[[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]methyl]imidazole-4-carboxylate

C20H17N3O4 — CID 10215632

IUPACmethyl 1-[[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]methyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2ccc(-c3nc4ccccc4o3)cc2OC)cn1
InChIInChI=1S/C20H17N3O4/c1-25-18-9-13(19-22-15-5-3-4-6-17(15)27-19)7-8-14(18)10-23-11-16(21-12-23)20(24)26-2/h3-9,11-12H,10H2,1-2H3
InChIKeyCLYWKIUFLLFQKD-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.53
Rot. Bonds5

About methyl 1-[[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]methyl]imidazole-4-carboxylate

methyl 1-[[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]methyl]imidazole-4-carboxylate (PubChem CID 10215632) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is methyl 1-[[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]methyl]imidazole-4-carboxylate
PubChem CID10215632
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Namemethyl 1-[[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]methyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2ccc(-c3nc4ccccc4o3)cc2OC)cn1
InChIInChI=1S/C20H17N3O4/c1-25-18-9-13(19-22-15-5-3-4-6-17(15)27-19)7-8-14(18)10-23-11-16(21-12-23)20(24)26-2/h3-9,11-12H,10H2,1-2H3
InChIKeyCLYWKIUFLLFQKD-UHFFFAOYSA-N
XLogP3.53
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(4-bromoimidazol-1-yl)methyl]-3-methoxyphenyl]-1,3-benzoxazole
CID 10150536
N'-[amino(methyl)amino]-2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]ethanimidamide
CID 142250608
2-[3-methoxy-4-(pyridin-3-ylmethyl)phenyl]-1,3-benzoxazole
CID 10236648
methyl 4-[2-[4-(1,3-benzoxazol-2-yl)-2-hydrazinylphenyl]ethyl]benzoate
CID 175273695
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(2-methoxyphenyl)acetamide
CID 1331218
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 24599401
methyl 4-(indazol-2-ylmethyl)-3-methoxybenzoate
CID 21029858
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3,4-dimethoxybenzamide
CID 1114221
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]formamide
CID 168653266
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methylbenzamide
CID 2995461
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methoxybenzamide
CID 3161340
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2-naphthalen-1-yloxyacetamide
CID 1496876

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]methyl]imidazole-4-carboxylate?
The IUPAC name of methyl 1-[[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]methyl]imidazole-4-carboxylate (CID 10215632) is methyl 1-[[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 1-[[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]methyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 1-[[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]methyl]imidazole-4-carboxylate is COC(=O)c1cn(Cc2ccc(-c3nc4ccccc4o3)cc2OC)cn1.
What is the InChIKey of methyl 1-[[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]methyl]imidazole-4-carboxylate?
The InChIKey is CLYWKIUFLLFQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-25-18-9-13(19-22-15-5-3-4-6-17(15)27-19)7-8-14(18)10-23-11-16(21-12-23)20(24)26-2/h3-9,11-12H,10H2,1-2H3.
What are the key properties of methyl 1-[[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]methyl]imidazole-4-carboxylate?
methyl 1-[[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]methyl]imidazole-4-carboxylate has a molecular weight of 363.37 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 10215632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).