2-[6-[(7-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C18H15BrO6 — CID 169306887

About 2-[6-[(7-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[(7-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 169306887) has the molecular formula C18H15BrO6 and a molecular weight of 407.22 g/mol. Its IUPAC name is 2-[6-[(7-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[(7-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 169306887
• Molecular Formula: C18H15BrO6
• Molecular Weight: 407.22 g/mol
• Exact Mass: 406.01
• IUPAC Name: 2-[6-[(7-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: O=C(O)CC1COc2cc(OCc3ccc(Br)c4c3OCO4)ccc21
• InChI: InChI=1S/C18H15BrO6/c19-14-4-1-10(17-18(14)25-9-24-17)7-22-12-2-3-13-11(5-16(20)21)8-23-15(13)6-12/h1-4,6,11H,5,7-9H2,(H,20,21)
• InChIKey: STPXYHQDJJKSEJ-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.22
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(7-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[6-[(7-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 169306887) is 2-[6-[(7-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[(7-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[6-[(7-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)CC1COc2cc(OCc3ccc(Br)c4c3OCO4)ccc21.

What is the InChIKey of 2-[6-[(7-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is STPXYHQDJJKSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO6/c19-14-4-1-10(17-18(14)25-9-24-17)7-22-12-2-3-13-11(5-16(20)21)8-23-15(13)6-12/h1-4,6,11H,5,7-9H2,(H,20,21).

What are the key properties of 2-[6-[(7-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[6-[(7-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 407.22 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(7-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 169306887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).