2-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid

C17H14N2O4 — CID 108803274

IUPAC2-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid
SMILESCc1ccc2onc(CC(=O)Nc3ccccc3C(=O)O)c2c1
InChIInChI=1S/C17H14N2O4/c1-10-6-7-15-12(8-10)14(19-23-15)9-16(20)18-13-5-3-2-4-11(13)17(21)22/h2-8H,9H2,1H3,(H,18,20)(H,21,22)
InChIKeyWDIPPMPRIRIYCO-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.02
Rot. Bonds4

About 2-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid

2-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid (PubChem CID 108803274) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid
PubChem CID108803274
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name2-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid
SMILESCc1ccc2onc(CC(=O)Nc3ccccc3C(=O)O)c2c1
InChIInChI=1S/C17H14N2O4/c1-10-6-7-15-12(8-10)14(19-23-15)9-16(20)18-13-5-3-2-4-11(13)17(21)22/h2-8H,9H2,1H3,(H,18,20)(H,21,22)
InChIKeyWDIPPMPRIRIYCO-UHFFFAOYSA-N
XLogP3.02
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-methyl-1,2-benzoxazol-3-yl)-N-(2-methylphenyl)acetamide
CID 22519860
2-(5-methyl-1,2-benzoxazol-3-yl)-N-pyridin-2-ylacetamide
CID 22519774
N-(2-methoxy-5-methylphenyl)-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide
CID 22519804
2-(5-methyl-1,2-benzoxazol-3-yl)-N-(2,3,4-trifluorophenyl)acetamide
CID 108803187
2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-5-methylbenzoic acid
CID 108806265
2-(5-methyl-1,2-benzoxazol-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 40647250
N-(4-bromo-2-fluorophenyl)-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide
CID 108803279
N-ethyl-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide
CID 108790457
2-(5-methyl-1,2-benzoxazol-3-yl)-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 108803231
3-hydroxy-2-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]propanoic acid
CID 108803195
N-(3-fluoro-4-methylphenyl)-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide
CID 22519775
2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-N-propan-2-ylbenzamide
CID 46480330

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid (CID 108803274) is 2-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid is Cc1ccc2onc(CC(=O)Nc3ccccc3C(=O)O)c2c1.
What is the InChIKey of 2-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid?
The InChIKey is WDIPPMPRIRIYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-10-6-7-15-12(8-10)14(19-23-15)9-16(20)18-13-5-3-2-4-11(13)17(21)22/h2-8H,9H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid?
2-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid has a molecular weight of 310.31 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 108803274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).