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

C32H37NO5 — CID 135310625

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

2-[2-(3-methoxy-4-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135310625) has the molecular formula C32H37NO5 and a molecular weight of 515.65 g/mol. Its IUPAC name is 2-[2-(3-methoxy-4-methylbenzoyl)-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-(3-methoxy-4-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135310625
• Molecular Formula: C32H37NO5
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.27
• IUPAC Name: 2-[2-(3-methoxy-4-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: COc1cc(C(=O)N2Cc3c(C)c(-c4ccc(C)cc4)c(C(OC(C)(C)C)C(=O)O)c(C)c3C2)ccc1C
• InChI: InChI=1S/C32H37NO5/c1-18-9-12-22(13-10-18)27-20(3)24-16-33(30(34)23-14-11-19(2)26(15-23)37-8)17-25(24)21(4)28(27)29(31(35)36)38-32(5,6)7/h9-15,29H,16-17H2,1-8H3,(H,35,36)
• InChIKey: ZIBJVSPRNYZEIN-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxy-4-methylbenzoyl)-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-(3-methoxy-4-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135310625) is 2-[2-(3-methoxy-4-methylbenzoyl)-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-(3-methoxy-4-methylbenzoyl)-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-(3-methoxy-4-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1cc(C(=O)N2Cc3c(C)c(-c4ccc(C)cc4)c(C(OC(C)(C)C)C(=O)O)c(C)c3C2)ccc1C.

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

The InChIKey is ZIBJVSPRNYZEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO5/c1-18-9-12-22(13-10-18)27-20(3)24-16-33(30(34)23-14-11-19(2)26(15-23)37-8)17-25(24)21(4)28(27)29(31(35)36)38-32(5,6)7/h9-15,29H,16-17H2,1-8H3,(H,35,36).

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

2-[2-(3-methoxy-4-methylbenzoyl)-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 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-methoxy-4-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135310625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).