2-[6-[[3-[2,6-dimethyl-4-[(3-methyl-1-methylsulfonylpyrrolidin-3-yl)methoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C32H37NO7S — CID 118054445

About 2-[6-[[3-[2,6-dimethyl-4-[(3-methyl-1-methylsulfonylpyrrolidin-3-yl)methoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[3-[2,6-dimethyl-4-[(3-methyl-1-methylsulfonylpyrrolidin-3-yl)methoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 118054445) has the molecular formula C32H37NO7S and a molecular weight of 579.72 g/mol. Its IUPAC name is 2-[6-[[3-[2,6-dimethyl-4-[(3-methyl-1-methylsulfonylpyrrolidin-3-yl)methoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[3-[2,6-dimethyl-4-[(3-methyl-1-methylsulfonylpyrrolidin-3-yl)methoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 118054445
• Molecular Formula: C32H37NO7S
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.23
• IUPAC Name: 2-[6-[[3-[2,6-dimethyl-4-[(3-methyl-1-methylsulfonylpyrrolidin-3-yl)methoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: Cc1cc(OCC2(C)CCN(S(C)(=O)=O)C2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
• InChI: InChI=1S/C32H37NO7S/c1-21-12-27(40-20-32(3)10-11-33(19-32)41(4,36)37)13-22(2)31(21)24-7-5-6-23(14-24)17-38-26-8-9-28-25(15-30(34)35)18-39-29(28)16-26/h5-9,12-14,16,25H,10-11,15,17-20H2,1-4H3,(H,34,35)
• InChIKey: CYAXAMKVPJCAFP-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[2,6-dimethyl-4-[(3-methyl-1-methylsulfonylpyrrolidin-3-yl)methoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[6-[[3-[2,6-dimethyl-4-[(3-methyl-1-methylsulfonylpyrrolidin-3-yl)methoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 118054445) is 2-[6-[[3-[2,6-dimethyl-4-[(3-methyl-1-methylsulfonylpyrrolidin-3-yl)methoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[[3-[2,6-dimethyl-4-[(3-methyl-1-methylsulfonylpyrrolidin-3-yl)methoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[3-[2,6-dimethyl-4-[(3-methyl-1-methylsulfonylpyrrolidin-3-yl)methoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(OCC2(C)CCN(S(C)(=O)=O)C2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1.

What is the InChIKey of 2-[6-[[3-[2,6-dimethyl-4-[(3-methyl-1-methylsulfonylpyrrolidin-3-yl)methoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is CYAXAMKVPJCAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO7S/c1-21-12-27(40-20-32(3)10-11-33(19-32)41(4,36)37)13-22(2)31(21)24-7-5-6-23(14-24)17-38-26-8-9-28-25(15-30(34)35)18-39-29(28)16-26/h5-9,12-14,16,25H,10-11,15,17-20H2,1-4H3,(H,34,35).

What are the key properties of 2-[6-[[3-[2,6-dimethyl-4-[(3-methyl-1-methylsulfonylpyrrolidin-3-yl)methoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[6-[[3-[2,6-dimethyl-4-[(3-methyl-1-methylsulfonylpyrrolidin-3-yl)methoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 579.72 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[3-[2,6-dimethyl-4-[(3-methyl-1-methylsulfonylpyrrolidin-3-yl)methoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 118054445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).