2-[6-[[3-(3-ethoxy-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C31H34O6 — CID 90646861

About 2-[6-[[3-(3-ethoxy-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[3-(3-ethoxy-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 90646861) has the molecular formula C31H34O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is 2-[6-[[3-(3-ethoxy-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[3-(3-ethoxy-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 90646861
• Molecular Formula: C31H34O6
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.24
• IUPAC Name: 2-[6-[[3-(3-ethoxy-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: CCOC1c2c(cc(C)c(-c3cccc(COc4ccc5c(c4)OCC5CC(=O)O)c3)c2C)OC1(C)C
• InChI: InChI=1S/C31H34O6/c1-6-34-30-29-19(3)28(18(2)12-26(29)37-31(30,4)5)21-9-7-8-20(13-21)16-35-23-10-11-24-22(14-27(32)33)17-36-25(24)15-23/h7-13,15,22,30H,6,14,16-17H2,1-5H3,(H,32,33)
• InChIKey: YBEKHLRENUNROA-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-(3-ethoxy-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[6-[[3-(3-ethoxy-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 90646861) is 2-[6-[[3-(3-ethoxy-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[[3-(3-ethoxy-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[3-(3-ethoxy-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CCOC1c2c(cc(C)c(-c3cccc(COc4ccc5c(c4)OCC5CC(=O)O)c3)c2C)OC1(C)C.

What is the InChIKey of 2-[6-[[3-(3-ethoxy-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is YBEKHLRENUNROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O6/c1-6-34-30-29-19(3)28(18(2)12-26(29)37-31(30,4)5)21-9-7-8-20(13-21)16-35-23-10-11-24-22(14-27(32)33)17-36-25(24)15-23/h7-13,15,22,30H,6,14,16-17H2,1-5H3,(H,32,33).

What are the key properties of 2-[6-[[3-(3-ethoxy-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[6-[[3-(3-ethoxy-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 502.61 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[3-(3-ethoxy-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 90646861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).