2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H37NO6S — CID 90380422

About 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90380422) has the molecular formula C31H37NO6S and a molecular weight of 551.71 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 90380422
• Molecular Formula: C31H37NO6S
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.23
• IUPAC Name: 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2c(C)c(-c3ccc4c(c3)CCO4)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)cc1C
• InChI: InChI=1S/C31H37NO6S/c1-17-9-10-22(15-18(17)2)26-19(3)25(23-11-12-24-21(16-23)13-14-37-24)27(20(4)28(26)32-39(8,35)36)29(30(33)34)38-31(5,6)7/h9-12,15-16,29,32H,13-14H2,1-8H3,(H,33,34)
• InChIKey: ZLYHSXBDHIZODV-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90380422) is 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c(-c3ccc4c(c3)CCO4)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)cc1C.

What is the InChIKey of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is ZLYHSXBDHIZODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO6S/c1-17-9-10-22(15-18(17)2)26-19(3)25(23-11-12-24-21(16-23)13-14-37-24)27(20(4)28(26)32-39(8,35)36)29(30(33)34)38-31(5,6)7/h9-12,15-16,29,32H,13-14H2,1-8H3,(H,33,34).

What are the key properties of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 551.71 g/mol, XLogP of 6.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90380422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).