2-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H37NO5 — CID 134324225

About 2-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134324225) has the molecular formula C32H37NO5 and a molecular weight of 515.65 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134324225
• Molecular Formula: C32H37NO5
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.27
• IUPAC Name: 2-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CN(Cc2cccc4c2OCCO4)C3)cc1
• InChI: InChI=1S/C32H37NO5/c1-19-10-12-22(13-11-19)27-20(2)24-17-33(16-23-8-7-9-26-29(23)37-15-14-36-26)18-25(24)21(3)28(27)30(31(34)35)38-32(4,5)6/h7-13,30H,14-18H2,1-6H3,(H,34,35)
• InChIKey: LKHSSVOBJULQID-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134324225) is 2-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CN(Cc2cccc4c2OCCO4)C3)cc1.

What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is LKHSSVOBJULQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO5/c1-19-10-12-22(13-11-19)27-20(2)24-17-33(16-23-8-7-9-26-29(23)37-15-14-36-26)18-25(24)21(3)28(27)30(31(34)35)38-32(4,5)6/h7-13,30H,14-18H2,1-6H3,(H,34,35).

What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 515.65 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134324225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).