2-[6-[[3-[4-[2-(methanesulfonamido)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C28H31NO7S — CID 86269244

About 2-[6-[[3-[4-[2-(methanesulfonamido)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[3-[4-[2-(methanesulfonamido)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 86269244) has the molecular formula C28H31NO7S and a molecular weight of 525.62 g/mol. Its IUPAC name is 2-[6-[[3-[4-[2-(methanesulfonamido)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[3-[4-[2-(methanesulfonamido)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 86269244
• Molecular Formula: C28H31NO7S
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.18
• IUPAC Name: 2-[6-[[3-[4-[2-(methanesulfonamido)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: Cc1cc(OCCNS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
• InChI: InChI=1S/C28H31NO7S/c1-18-11-24(34-10-9-29-37(3,32)33)12-19(2)28(18)21-6-4-5-20(13-21)16-35-23-7-8-25-22(14-27(30)31)17-36-26(25)15-23/h4-8,11-13,15,22,29H,9-10,14,16-17H2,1-3H3,(H,30,31)
• InChIKey: LUVBZHYZQGAADD-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[6-[[3-[4-[2-(methanesulfonamido)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 86269244) is 2-[6-[[3-[4-[2-(methanesulfonamido)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

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

The canonical SMILES for 2-[6-[[3-[4-[2-(methanesulfonamido)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(OCCNS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1.

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

The InChIKey is LUVBZHYZQGAADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO7S/c1-18-11-24(34-10-9-29-37(3,32)33)12-19(2)28(18)21-6-4-5-20(13-21)16-35-23-7-8-25-22(14-27(30)31)17-36-26(25)15-23/h4-8,11-13,15,22,29H,9-10,14,16-17H2,1-3H3,(H,30,31).

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

2-[6-[[3-[4-[2-(methanesulfonamido)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 525.62 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[3-[4-[2-(methanesulfonamido)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 86269244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).