5-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylic acid

C14H12ClNO5 — CID 117494311

About 5-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylic acid

5-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylic acid (PubChem CID 117494311) has the molecular formula C14H12ClNO5 and a molecular weight of 309.71 g/mol. Its IUPAC name is 5-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylic acid
• PubChem CID: 117494311
• Molecular Formula: C14H12ClNO5
• Molecular Weight: 309.71 g/mol
• Exact Mass: 309.04
• IUPAC Name: 5-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylic acid
• SMILES: CCc1c2c(cc(Cl)c1-c1cc(C(=O)O)no1)OCCO2
• InChI: InChI=1S/C14H12ClNO5/c1-2-7-12(10-6-9(14(17)18)16-21-10)8(15)5-11-13(7)20-4-3-19-11/h5-6H,2-4H2,1H3,(H,17,18)
• InChIKey: WFHWYTGBTFFOHR-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.71
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylic acid?

The IUPAC name of 5-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylic acid (CID 117494311) is 5-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylic acid.

What is the SMILES notation for 5-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylic acid?

The canonical SMILES for 5-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylic acid is CCc1c2c(cc(Cl)c1-c1cc(C(=O)O)no1)OCCO2.

What is the InChIKey of 5-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylic acid?

The InChIKey is WFHWYTGBTFFOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO5/c1-2-7-12(10-6-9(14(17)18)16-21-10)8(15)5-11-13(7)20-4-3-19-11/h5-6H,2-4H2,1H3,(H,17,18).

What are the key properties of 5-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylic acid?

5-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 309.71 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117494311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).