5-(4,5-dimethoxy-2-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid

C15H17NO5 — CID 117470400

IUPAC5-(4,5-dimethoxy-2-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)no2)c(C(C)C)cc1OC
InChIInChI=1S/C15H17NO5/c1-8(2)9-5-13(19-3)14(20-4)6-10(9)12-7-11(15(17)18)16-21-12/h5-8H,1-4H3,(H,17,18)
InChIKeyXIXYMWLRZOOVGR-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.18
Rot. Bonds5

About 5-(4,5-dimethoxy-2-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid

5-(4,5-dimethoxy-2-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 117470400) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 5-(4,5-dimethoxy-2-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4,5-dimethoxy-2-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid
PubChem CID117470400
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name5-(4,5-dimethoxy-2-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)no2)c(C(C)C)cc1OC
InChIInChI=1S/C15H17NO5/c1-8(2)9-5-13(19-3)14(20-4)6-10(9)12-7-11(15(17)18)16-21-12/h5-8H,1-4H3,(H,17,18)
InChIKeyXIXYMWLRZOOVGR-UHFFFAOYSA-N
XLogP3.18
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-1,2-oxazole-3-carboxylic acid
CID 117475829
5-(5-ethoxy-2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117473181
5-(3-methoxy-2-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117406877
5-(4-bromo-2-hydroxy-5-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136928752
5-(5-ethoxy-2-methoxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117443904
5-(2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 16792916
5-(4-fluoro-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117345967
5-(4-chloro-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117386909
5-(2-chloro-3-methoxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117422559
5-(5-tert-butyl-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 93189808
5-(2-chloro-5-hydroxy-4-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117427083
5-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxylic acid
CID 117488319

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dimethoxy-2-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(4,5-dimethoxy-2-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid (CID 117470400) is 5-(4,5-dimethoxy-2-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(4,5-dimethoxy-2-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(4,5-dimethoxy-2-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid is COc1cc(-c2cc(C(=O)O)no2)c(C(C)C)cc1OC.
What is the InChIKey of 5-(4,5-dimethoxy-2-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is XIXYMWLRZOOVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-8(2)9-5-13(19-3)14(20-4)6-10(9)12-7-11(15(17)18)16-21-12/h5-8H,1-4H3,(H,17,18).
What are the key properties of 5-(4,5-dimethoxy-2-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid?
5-(4,5-dimethoxy-2-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 291.30 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dimethoxy-2-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117470400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).