3-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-1,2-oxazole-5-carboxylic acid

C26H21NO6 — CID 164626853

About 3-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-1,2-oxazole-5-carboxylic acid

3-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-1,2-oxazole-5-carboxylic acid (PubChem CID 164626853) has the molecular formula C26H21NO6 and a molecular weight of 443.46 g/mol. Its IUPAC name is 3-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-1,2-oxazole-5-carboxylic acid
• PubChem CID: 164626853
• Molecular Formula: C26H21NO6
• Molecular Weight: 443.46 g/mol
• Exact Mass: 443.14
• IUPAC Name: 3-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-1,2-oxazole-5-carboxylic acid
• SMILES: Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1ccccc1COc1cc(C(=O)O)on1
• InChI: InChI=1S/C26H21NO6/c1-16-19(17-9-10-22-23(13-17)31-12-11-30-22)7-4-8-20(16)21-6-3-2-5-18(21)15-32-25-14-24(26(28)29)33-27-25/h2-10,13-14H,11-12,15H2,1H3,(H,28,29)
• InChIKey: FVUTXVHRIRRCHU-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.46
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-1,2-oxazole-5-carboxylic acid?

The IUPAC name of 3-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-1,2-oxazole-5-carboxylic acid (CID 164626853) is 3-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-1,2-oxazole-5-carboxylic acid.

What is the SMILES notation for 3-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-1,2-oxazole-5-carboxylic acid?

The canonical SMILES for 3-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-1,2-oxazole-5-carboxylic acid is Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1ccccc1COc1cc(C(=O)O)on1.

What is the InChIKey of 3-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-1,2-oxazole-5-carboxylic acid?

The InChIKey is FVUTXVHRIRRCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO6/c1-16-19(17-9-10-22-23(13-17)31-12-11-30-22)7-4-8-20(16)21-6-3-2-5-18(21)15-32-25-14-24(26(28)29)33-27-25/h2-10,13-14H,11-12,15H2,1H3,(H,28,29).

What are the key properties of 3-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-1,2-oxazole-5-carboxylic acid?

3-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-1,2-oxazole-5-carboxylic acid has a molecular weight of 443.46 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 164626853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).