3-(3,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

C12H13NO5 — CID 43150140

IUPAC3-(3,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESCOc1cc(OC)cc(C2=NOC(C(=O)O)C2)c1
InChIInChI=1S/C12H13NO5/c1-16-8-3-7(4-9(5-8)17-2)10-6-11(12(14)15)18-13-10/h3-5,11H,6H2,1-2H3,(H,14,15)
InChIKeyHRTKDYDPYNPLFS-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.28
Rot. Bonds4

About 3-(3,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

3-(3,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 43150140) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID43150140
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name3-(3,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESCOc1cc(OC)cc(C2=NOC(C(=O)O)C2)c1
InChIInChI=1S/C12H13NO5/c1-16-8-3-7(4-9(5-8)17-2)10-6-11(12(14)15)18-13-10/h3-5,11H,6H2,1-2H3,(H,14,15)
InChIKeyHRTKDYDPYNPLFS-UHFFFAOYSA-N
XLogP1.28
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 43150140) is 3-(3,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is COc1cc(OC)cc(C2=NOC(C(=O)O)C2)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is HRTKDYDPYNPLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-16-8-3-7(4-9(5-8)17-2)10-6-11(12(14)15)18-13-10/h3-5,11H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-(3,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
3-(3,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 43150140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).