5-[3-(1,2-dimethoxyethyl)phenyl]-1,2-oxazole-3-carboxylic acid

C14H15NO5 — CID 117443882

IUPAC5-[3-(1,2-dimethoxyethyl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESCOCC(OC)c1cccc(-c2cc(C(=O)O)no2)c1
InChIInChI=1S/C14H15NO5/c1-18-8-13(19-2)10-5-3-4-9(6-10)12-7-11(14(16)17)15-20-12/h3-7,13H,8H2,1-2H3,(H,16,17)
InChIKeyYCYJXCDJZDIXHD-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.37
Rot. Bonds6

About 5-[3-(1,2-dimethoxyethyl)phenyl]-1,2-oxazole-3-carboxylic acid

5-[3-(1,2-dimethoxyethyl)phenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 117443882) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 5-[3-(1,2-dimethoxyethyl)phenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(1,2-dimethoxyethyl)phenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID117443882
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name5-[3-(1,2-dimethoxyethyl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESCOCC(OC)c1cccc(-c2cc(C(=O)O)no2)c1
InChIInChI=1S/C14H15NO5/c1-18-8-13(19-2)10-5-3-4-9(6-10)12-7-11(14(16)17)15-20-12/h3-7,13H,8H2,1-2H3,(H,16,17)
InChIKeyYCYJXCDJZDIXHD-UHFFFAOYSA-N
XLogP2.37
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-methoxy-2-(3-methoxyphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 73168515
5-[3-hydroxy-4-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117375249
5-[3-(2-methoxy-2-methylpropyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 115111159
5-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 115111141
5-[4-(1,2-dimethoxyethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 117468997
5-[2-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117337528
5-(3-chlorophenyl)-N-[(2S)-1-methoxypropan-2-yl]-1,2-oxazole-3-carboxamide
CID 41098517
5-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117430489
5-[2-bromo-6-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117496614
5-[3-(triazol-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117393454
5-(4-propoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 54846705
5-[5-bromo-2-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117496616

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,2-dimethoxyethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[3-(1,2-dimethoxyethyl)phenyl]-1,2-oxazole-3-carboxylic acid (CID 117443882) is 5-[3-(1,2-dimethoxyethyl)phenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-(1,2-dimethoxyethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[3-(1,2-dimethoxyethyl)phenyl]-1,2-oxazole-3-carboxylic acid is COCC(OC)c1cccc(-c2cc(C(=O)O)no2)c1.
What is the InChIKey of 5-[3-(1,2-dimethoxyethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is YCYJXCDJZDIXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-18-8-13(19-2)10-5-3-4-9(6-10)12-7-11(14(16)17)15-20-12/h3-7,13H,8H2,1-2H3,(H,16,17).
What are the key properties of 5-[3-(1,2-dimethoxyethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
5-[3-(1,2-dimethoxyethyl)phenyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,2-dimethoxyethyl)phenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117443882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).