2-[(6-acetyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzoic acid

C17H13NO5 — CID 94723457

IUPAC2-[(6-acetyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzoic acid
SMILESCC(=O)c1ccc2c(c1)oc(=O)n2Cc1ccccc1C(=O)O
InChIInChI=1S/C17H13NO5/c1-10(19)11-6-7-14-15(8-11)23-17(22)18(14)9-12-4-2-3-5-13(12)16(20)21/h2-8H,9H2,1H3,(H,20,21)
InChIKeyVCGRHQCWOZCGJB-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.54
Rot. Bonds4

About 2-[(6-acetyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzoic acid

2-[(6-acetyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzoic acid (PubChem CID 94723457) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-[(6-acetyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(6-acetyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzoic acid
PubChem CID94723457
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name2-[(6-acetyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzoic acid
SMILESCC(=O)c1ccc2c(c1)oc(=O)n2Cc1ccccc1C(=O)O
InChIInChI=1S/C17H13NO5/c1-10(19)11-6-7-14-15(8-11)23-17(22)18(14)9-12-4-2-3-5-13(12)16(20)21/h2-8H,9H2,1H3,(H,20,21)
InChIKeyVCGRHQCWOZCGJB-UHFFFAOYSA-N
XLogP2.54
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-methylphenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid
CID 82062902
3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid
CID 82062900
3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062852
3-[(5-acetyl-2-ethoxyphenyl)methyl]-6-chloro-1,3-benzoxazol-2-one
CID 8986335
3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062882
3-(diethylaminomethyl)-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82063191
N-(3-acetylphenyl)-3-benzyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 53067051
3-ethyl-6-(2-methylpropanoyl)-1,3-benzoxazol-2-one
CID 62298450
6-hydroxy-3-[(2-methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 129087851
5-acetyl-3-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 123238887
6-acetyl-3-[(E)-4-[4-(4-methylphenyl)piperazin-1-yl]but-2-enyl]-1,3-benzoxazol-2-one
CID 143767707
6-acetyl-3-[4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one
CID 59630071

Frequently Asked Questions

What is the IUPAC name of 2-[(6-acetyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzoic acid?
The IUPAC name of 2-[(6-acetyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzoic acid (CID 94723457) is 2-[(6-acetyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(6-acetyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(6-acetyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzoic acid is CC(=O)c1ccc2c(c1)oc(=O)n2Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[(6-acetyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzoic acid?
The InChIKey is VCGRHQCWOZCGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-10(19)11-6-7-14-15(8-11)23-17(22)18(14)9-12-4-2-3-5-13(12)16(20)21/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of 2-[(6-acetyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzoic acid?
2-[(6-acetyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzoic acid has a molecular weight of 311.29 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-acetyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzoic acid is sourced from PubChem (CID 94723457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).