2-[6-[[3-[2,6-dimethyl-4-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C31H33NO7 — CID 118054454

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

2-[6-[[3-[2,6-dimethyl-4-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 118054454) has the molecular formula C31H33NO7 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-[6-[[3-[2,6-dimethyl-4-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[3-[2,6-dimethyl-4-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 118054454
• Molecular Formula: C31H33NO7
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.23
• IUPAC Name: 2-[6-[[3-[2,6-dimethyl-4-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: Cc1cc(OCCCN2CCOC2=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
• InChI: InChI=1S/C31H33NO7/c1-20-13-26(36-11-4-9-32-10-12-37-31(32)35)14-21(2)30(20)23-6-3-5-22(15-23)18-38-25-7-8-27-24(16-29(33)34)19-39-28(27)17-25/h3,5-8,13-15,17,24H,4,9-12,16,18-19H2,1-2H3,(H,33,34)
• InChIKey: FORUQFIZGXFRMN-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
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-[2,6-dimethyl-4-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[6-[[3-[2,6-dimethyl-4-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 118054454) is 2-[6-[[3-[2,6-dimethyl-4-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]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-(2-oxo-1,3-oxazolidin-3-yl)propoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[3-[2,6-dimethyl-4-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(OCCCN2CCOC2=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1.

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

The InChIKey is FORUQFIZGXFRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO7/c1-20-13-26(36-11-4-9-32-10-12-37-31(32)35)14-21(2)30(20)23-6-3-5-22(15-23)18-38-25-7-8-27-24(16-29(33)34)19-39-28(27)17-25/h3,5-8,13-15,17,24H,4,9-12,16,18-19H2,1-2H3,(H,33,34).

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

2-[6-[[3-[2,6-dimethyl-4-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 531.61 g/mol, XLogP of 5.72, 11 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-(2-oxo-1,3-oxazolidin-3-yl)propoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 118054454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).