3-[(2-methylphenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid

C16H13NO4 — CID 82062902

IUPAC3-[(2-methylphenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid
SMILESCc1ccccc1Cn1c(=O)oc2ccc(C(=O)O)cc21
InChIInChI=1S/C16H13NO4/c1-10-4-2-3-5-12(10)9-17-13-8-11(15(18)19)6-7-14(13)21-16(17)20/h2-8H,9H2,1H3,(H,18,19)
InChIKeyLFKQTQRKGSYRKX-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.65
Rot. Bonds3

About 3-[(2-methylphenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid

3-[(2-methylphenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid (PubChem CID 82062902) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylphenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid
PubChem CID82062902
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name3-[(2-methylphenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid
SMILESCc1ccccc1Cn1c(=O)oc2ccc(C(=O)O)cc21
InChIInChI=1S/C16H13NO4/c1-10-4-2-3-5-12(10)9-17-13-8-11(15(18)19)6-7-14(13)21-16(17)20/h2-8H,9H2,1H3,(H,18,19)
InChIKeyLFKQTQRKGSYRKX-UHFFFAOYSA-N
XLogP2.65
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid
CID 82062900
2-[(6-acetyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzoic acid
CID 94723457
2-oxo-3-(3-phenylpropyl)-1,3-benzoxazole-5-carboxylic acid
CID 82062913
3-benzyl-2-oxo-N-propan-2-yl-1,3-benzoxazole-5-carboxamide
CID 53067044
3-benzyl-N-(3,5-dimethylphenyl)-2-oxo-1,3-benzoxazole-5-carboxamide
CID 53067050
2-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 69277932
5-(4-benzylpiperazine-1-carbonyl)-3-ethyl-1,3-benzoxazol-2-one
CID 53067164
ethyl 1-(3-benzyl-2-oxo-1,3-benzoxazole-5-carbonyl)piperidine-4-carboxylate
CID 20955907
N-(2-ethylphenyl)-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxamide
CID 53067081
N-(3-acetylphenyl)-3-benzyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 53067051
3-ethyl-5-(4-phenylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one
CID 53067148
N-benzyl-3-[(4-fluorophenyl)methyl]-N-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 53067072

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 3-[(2-methylphenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid (CID 82062902) is 3-[(2-methylphenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 3-[(2-methylphenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 3-[(2-methylphenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid is Cc1ccccc1Cn1c(=O)oc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[(2-methylphenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is LFKQTQRKGSYRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-10-4-2-3-5-12(10)9-17-13-8-11(15(18)19)6-7-14(13)21-16(17)20/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of 3-[(2-methylphenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid?
3-[(2-methylphenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 283.28 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 82062902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).