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

C32H35NO5 — CID 118648357

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

(2S)-2-[2-(2,3-dihydro-1-benzofuran-7-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648357) has the molecular formula C32H35NO5 and a molecular weight of 513.63 g/mol. Its IUPAC name is (2S)-2-[2-(2,3-dihydro-1-benzofuran-7-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-(2,3-dihydro-1-benzofuran-7-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118648357
• Molecular Formula: C32H35NO5
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.25
• IUPAC Name: (2S)-2-[2-(2,3-dihydro-1-benzofuran-7-carbonyl)-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)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2cccc4c2OCC4)C3)cc1
• InChI: InChI=1S/C32H35NO5/c1-18-10-12-21(13-11-18)26-19(2)24-16-33(30(34)23-9-7-8-22-14-15-37-28(22)23)17-25(24)20(3)27(26)29(31(35)36)38-32(4,5)6/h7-13,29H,14-17H2,1-6H3,(H,35,36)/t29-/m0/s1
• InChIKey: ARZFPLBNXBLUHT-LJAQVGFWSA-N
• XLogP: 6.31
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[2-(2,3-dihydro-1-benzofuran-7-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648357) is (2S)-2-[2-(2,3-dihydro-1-benzofuran-7-carbonyl)-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 (2S)-2-[2-(2,3-dihydro-1-benzofuran-7-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[2-(2,3-dihydro-1-benzofuran-7-carbonyl)-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)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2cccc4c2OCC4)C3)cc1.

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

The InChIKey is ARZFPLBNXBLUHT-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H35NO5/c1-18-10-12-21(13-11-18)26-19(2)24-16-33(30(34)23-9-7-8-22-14-15-37-28(22)23)17-25(24)20(3)27(26)29(31(35)36)38-32(4,5)6/h7-13,29H,14-17H2,1-6H3,(H,35,36)/t29-/m0/s1.

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

(2S)-2-[2-(2,3-dihydro-1-benzofuran-7-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 513.63 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(2,3-dihydro-1-benzofuran-7-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).