2-[(4-methoxy-3-methylphenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid

C14H15NO5 — CID 95480900

IUPAC2-[(4-methoxy-3-methylphenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid
SMILESCOc1ccc(Cn2oc(=O)c(C)c2C(=O)O)cc1C
InChIInChI=1S/C14H15NO5/c1-8-6-10(4-5-11(8)19-3)7-15-12(13(16)17)9(2)14(18)20-15/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyPKIQVVPEZLLWOZ-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.81
Rot. Bonds4

About 2-[(4-methoxy-3-methylphenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid

2-[(4-methoxy-3-methylphenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid (PubChem CID 95480900) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[(4-methoxy-3-methylphenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methoxy-3-methylphenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid
PubChem CID95480900
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name2-[(4-methoxy-3-methylphenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid
SMILESCOc1ccc(Cn2oc(=O)c(C)c2C(=O)O)cc1C
InChIInChI=1S/C14H15NO5/c1-8-6-10(4-5-11(8)19-3)7-15-12(13(16)17)9(2)14(18)20-15/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyPKIQVVPEZLLWOZ-UHFFFAOYSA-N
XLogP1.81
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-methylphenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 2-[(4-methoxy-3-methylphenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid (CID 95480900) is 2-[(4-methoxy-3-methylphenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 2-[(4-methoxy-3-methylphenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 2-[(4-methoxy-3-methylphenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid is COc1ccc(Cn2oc(=O)c(C)c2C(=O)O)cc1C.
What is the InChIKey of 2-[(4-methoxy-3-methylphenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid?
The InChIKey is PKIQVVPEZLLWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-8-6-10(4-5-11(8)19-3)7-15-12(13(16)17)9(2)14(18)20-15/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-[(4-methoxy-3-methylphenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid?
2-[(4-methoxy-3-methylphenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-methylphenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 95480900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).