3-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid

C18H16N2O4 — CID 108794443

IUPAC3-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid
SMILESCc1cc(C)c2onc(CC(=O)Nc3cccc(C(=O)O)c3)c2c1
InChIInChI=1S/C18H16N2O4/c1-10-6-11(2)17-14(7-10)15(20-24-17)9-16(21)19-13-5-3-4-12(8-13)18(22)23/h3-8H,9H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyZBYPDGPPARLMRW-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.32
Rot. Bonds4

About 3-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid

3-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid (PubChem CID 108794443) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid
PubChem CID108794443
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name3-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid
SMILESCc1cc(C)c2onc(CC(=O)Nc3cccc(C(=O)O)c3)c2c1
InChIInChI=1S/C18H16N2O4/c1-10-6-11(2)17-14(7-10)15(20-24-17)9-16(21)19-13-5-3-4-12(8-13)18(22)23/h3-8H,9H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyZBYPDGPPARLMRW-UHFFFAOYSA-N
XLogP3.32
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetylphenyl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108806192
N-(4-bromophenyl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108794442
2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-5-methylbenzoic acid
CID 108806265
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-(3-methyl-2-pyridinyl)acetamide
CID 108806118
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-(2-iodophenyl)acetamide
CID 108794539
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 108806164
N-[4-(benzylsulfamoyl)phenyl]-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108806213
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]acetamide
CID 108744683
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-(2-hydroxyethyl)acetamide
CID 108806273
3-[[2-(3-methylphenyl)acetyl]amino]benzoic acid
CID 17127022
ethyl 3-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
CID 108806024
N-(3,5-difluorophenyl)-2-(7-methyl-1,2-benzoxazol-3-yl)acetamide
CID 7314830

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid (CID 108794443) is 3-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid is Cc1cc(C)c2onc(CC(=O)Nc3cccc(C(=O)O)c3)c2c1.
What is the InChIKey of 3-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid?
The InChIKey is ZBYPDGPPARLMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-10-6-11(2)17-14(7-10)15(20-24-17)9-16(21)19-13-5-3-4-12(8-13)18(22)23/h3-8H,9H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 3-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid?
3-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid has a molecular weight of 324.34 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 108794443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).