5-[(3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxylic acid;hydrochloride

C12H12ClNO4 — CID 70512473

IUPAC5-[(3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxylic acid;hydrochloride
SMILESCOc1cccc(Cc2cc(C(=O)O)no2)c1.Cl
InChIInChI=1S/C12H11NO4.ClH/c1-16-9-4-2-3-8(5-9)6-10-7-11(12(14)15)13-17-10;/h2-5,7H,6H2,1H3,(H,14,15);1H
InChIKeyZDMYHSQSVFTKCZ-UHFFFAOYSA-N
MW269.68 g/mol
LogP2.39
Rot. Bonds4

About 5-[(3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxylic acid;hydrochloride

5-[(3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxylic acid;hydrochloride (PubChem CID 70512473) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 5-[(3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-[(3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxylic acid;hydrochloride
PubChem CID70512473
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name5-[(3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxylic acid;hydrochloride
SMILESCOc1cccc(Cc2cc(C(=O)O)no2)c1.Cl
InChIInChI=1S/C12H11NO4.ClH/c1-16-9-4-2-3-8(5-9)6-10-7-11(12(14)15)13-17-10;/h2-5,7H,6H2,1H3,(H,14,15);1H
InChIKeyZDMYHSQSVFTKCZ-UHFFFAOYSA-N
XLogP2.39
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methoxyphenyl)methyl]-1,3-oxazole-4-carboxylic acid
CID 115083847
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
4-[(3-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 82480528
2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 61272827
4-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82485941
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346314
1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295044
5-[2-(3-chlorophenoxy)ethyl]-1,2-oxazole-3-carboxylic acid
CID 82092376
1-[5-[(3-methoxyphenyl)methyl]-1,2-oxazol-4-yl]ethanone
CID 115093716
6-[(3-methoxyphenyl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 61028665
3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344301
5-amino-6-[(3-methoxyphenyl)methylamino]pyridine-2-carboxylic acid
CID 114405610

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxylic acid;hydrochloride?
The IUPAC name of 5-[(3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxylic acid;hydrochloride (CID 70512473) is 5-[(3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-[(3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxylic acid;hydrochloride?
The canonical SMILES for 5-[(3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxylic acid;hydrochloride is COc1cccc(Cc2cc(C(=O)O)no2)c1.Cl.
What is the InChIKey of 5-[(3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxylic acid;hydrochloride?
The InChIKey is ZDMYHSQSVFTKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4.ClH/c1-16-9-4-2-3-8(5-9)6-10-7-11(12(14)15)13-17-10;/h2-5,7H,6H2,1H3,(H,14,15);1H.
What are the key properties of 5-[(3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxylic acid;hydrochloride?
5-[(3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxylic acid;hydrochloride has a molecular weight of 269.68 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 70512473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).