2-[2-(1,3-benzodioxole-4-carbonyl)-6-(4,4-dimethylcyclohexen-1-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H39NO6 — CID 118648428

About 2-[2-(1,3-benzodioxole-4-carbonyl)-6-(4,4-dimethylcyclohexen-1-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-(1,3-benzodioxole-4-carbonyl)-6-(4,4-dimethylcyclohexen-1-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648428) has the molecular formula C32H39NO6 and a molecular weight of 533.67 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxole-4-carbonyl)-6-(4,4-dimethylcyclohexen-1-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(1,3-benzodioxole-4-carbonyl)-6-(4,4-dimethylcyclohexen-1-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118648428
• Molecular Formula: C32H39NO6
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.28
• IUPAC Name: 2-[2-(1,3-benzodioxole-4-carbonyl)-6-(4,4-dimethylcyclohexen-1-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1c2c(c(C)c(C(OC(C)(C)C)C(=O)O)c1C1=CCC(C)(C)CC1)CN(C(=O)c1cccc3c1OCO3)C2
• InChI: InChI=1S/C32H39NO6/c1-18-22-15-33(29(34)21-9-8-10-24-27(21)38-17-37-24)16-23(22)19(2)26(28(30(35)36)39-31(3,4)5)25(18)20-11-13-32(6,7)14-12-20/h8-11,28H,12-17H2,1-7H3,(H,35,36)
• InChIKey: CIMYLVNJOGZAAS-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxole-4-carbonyl)-6-(4,4-dimethylcyclohexen-1-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[2-(1,3-benzodioxole-4-carbonyl)-6-(4,4-dimethylcyclohexen-1-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648428) is 2-[2-(1,3-benzodioxole-4-carbonyl)-6-(4,4-dimethylcyclohexen-1-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[2-(1,3-benzodioxole-4-carbonyl)-6-(4,4-dimethylcyclohexen-1-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[2-(1,3-benzodioxole-4-carbonyl)-6-(4,4-dimethylcyclohexen-1-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c2c(c(C)c(C(OC(C)(C)C)C(=O)O)c1C1=CCC(C)(C)CC1)CN(C(=O)c1cccc3c1OCO3)C2.

What is the InChIKey of 2-[2-(1,3-benzodioxole-4-carbonyl)-6-(4,4-dimethylcyclohexen-1-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is CIMYLVNJOGZAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO6/c1-18-22-15-33(29(34)21-9-8-10-24-27(21)38-17-37-24)16-23(22)19(2)26(28(30(35)36)39-31(3,4)5)25(18)20-11-13-32(6,7)14-12-20/h8-11,28H,12-17H2,1-7H3,(H,35,36).

What are the key properties of 2-[2-(1,3-benzodioxole-4-carbonyl)-6-(4,4-dimethylcyclohexen-1-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[2-(1,3-benzodioxole-4-carbonyl)-6-(4,4-dimethylcyclohexen-1-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 533.67 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-benzodioxole-4-carbonyl)-6-(4,4-dimethylcyclohexen-1-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).