3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1,2-oxazole-5-carboxylic acid

C16H19NO4 — CID 117467353

IUPAC3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1,2-oxazole-5-carboxylic acid
SMILESCOc1ccc(CC(C)(C)C)cc1-c1cc(C(=O)O)on1
InChIInChI=1S/C16H19NO4/c1-16(2,3)9-10-5-6-13(20-4)11(7-10)12-8-14(15(18)19)21-17-12/h5-8H,9H2,1-4H3,(H,18,19)
InChIKeyHPJCTEONKBPHTE-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.64
Rot. Bonds4

About 3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1,2-oxazole-5-carboxylic acid

3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 117467353) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID117467353
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1,2-oxazole-5-carboxylic acid
SMILESCOc1ccc(CC(C)(C)C)cc1-c1cc(C(=O)O)on1
InChIInChI=1S/C16H19NO4/c1-16(2,3)9-10-5-6-13(20-4)11(7-10)12-8-14(15(18)19)21-17-12/h5-8H,9H2,1-4H3,(H,18,19)
InChIKeyHPJCTEONKBPHTE-UHFFFAOYSA-N
XLogP3.64
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 43150115
3-(2,5-dimethoxy-4-propylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117470410
3-(2,5-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411973
5-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxylic acid
CID 117487199
3-(2,3-dimethoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411970
3-(3,6-dimethoxy-2-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411955
3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 67517083
3-(2,5-dimethoxyphenyl)-1,2-oxazole-5-carboxamide
CID 776499
3-(2-chloro-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117386929
3-(4-methoxy-3-methylsulfonylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117478784
3-(5-ethyl-2-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117333924
3-(3-bromo-2-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117496611

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1,2-oxazole-5-carboxylic acid (CID 117467353) is 3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1,2-oxazole-5-carboxylic acid is COc1ccc(CC(C)(C)C)cc1-c1cc(C(=O)O)on1.
What is the InChIKey of 3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is HPJCTEONKBPHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(2,3)9-10-5-6-13(20-4)11(7-10)12-8-14(15(18)19)21-17-12/h5-8H,9H2,1-4H3,(H,18,19).
What are the key properties of 3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1,2-oxazole-5-carboxylic acid?
3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117467353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).