methyl 2-(2-acetamidophenyl)-1,3-benzoxazole-4-carboxylate

C17H14N2O4 — CID 122374310

IUPACmethyl 2-(2-acetamidophenyl)-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1cccc2oc(-c3ccccc3NC(C)=O)nc12
InChIInChI=1S/C17H14N2O4/c1-10(20)18-13-8-4-3-6-11(13)16-19-15-12(17(21)22-2)7-5-9-14(15)23-16/h3-9H,1-2H3,(H,18,20)
InChIKeyXYKMPOWWJIMNJW-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.24
Rot. Bonds3

About methyl 2-(2-acetamidophenyl)-1,3-benzoxazole-4-carboxylate

methyl 2-(2-acetamidophenyl)-1,3-benzoxazole-4-carboxylate (PubChem CID 122374310) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl 2-(2-acetamidophenyl)-1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-acetamidophenyl)-1,3-benzoxazole-4-carboxylate
PubChem CID122374310
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Namemethyl 2-(2-acetamidophenyl)-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1cccc2oc(-c3ccccc3NC(C)=O)nc12
InChIInChI=1S/C17H14N2O4/c1-10(20)18-13-8-4-3-6-11(13)16-19-15-12(17(21)22-2)7-5-9-14(15)23-16/h3-9H,1-2H3,(H,18,20)
InChIKeyXYKMPOWWJIMNJW-UHFFFAOYSA-N
XLogP3.24
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(2-aminophenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate
CID 122415158
methyl 2-[2-[(2-hydroxybenzoyl)amino]-3-methoxyphenyl]-1,3-benzoxazole-4-carboxylate
CID 25157807
methyl 2-(2-butoxyphenyl)-1,3-benzoxazole-4-carboxylate
CID 122415167
methyl 2-[2-(furan-3-yl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate
CID 122413219
methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 14616762
methyl 4-[[2-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]benzoate
CID 23934647
methyl 2-ethyl-1,3-benzoxazole-4-carboxylate
CID 59625681
2-(2-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 135957253
methyl (2Z)-2-[2-(2-chlorophenyl)-1,3-benzoxazol-4-yl]-2-methoxyiminoacetate
CID 139676402
2-(2-benzamido-3-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 25158661
N-[2-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]acetamide
CID 135445433
methyl 2-[2-amino-3-[1-(4-benzyl-2-hydroxyphenyl)ethenoxy]phenyl]-1,3-benzoxazole-4-carboxylate
CID 89323984

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-acetamidophenyl)-1,3-benzoxazole-4-carboxylate?
The IUPAC name of methyl 2-(2-acetamidophenyl)-1,3-benzoxazole-4-carboxylate (CID 122374310) is methyl 2-(2-acetamidophenyl)-1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for methyl 2-(2-acetamidophenyl)-1,3-benzoxazole-4-carboxylate?
The canonical SMILES for methyl 2-(2-acetamidophenyl)-1,3-benzoxazole-4-carboxylate is COC(=O)c1cccc2oc(-c3ccccc3NC(C)=O)nc12.
What is the InChIKey of methyl 2-(2-acetamidophenyl)-1,3-benzoxazole-4-carboxylate?
The InChIKey is XYKMPOWWJIMNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-10(20)18-13-8-4-3-6-11(13)16-19-15-12(17(21)22-2)7-5-9-14(15)23-16/h3-9H,1-2H3,(H,18,20).
What are the key properties of methyl 2-(2-acetamidophenyl)-1,3-benzoxazole-4-carboxylate?
methyl 2-(2-acetamidophenyl)-1,3-benzoxazole-4-carboxylate has a molecular weight of 310.31 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-acetamidophenyl)-1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 122374310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).