1-[1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-ethylbutyl]cyclobutane-1-carboxylic acid

C27H32O7 — CID 123268350

About 1-[1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-ethylbutyl]cyclobutane-1-carboxylic acid

1-[1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-ethylbutyl]cyclobutane-1-carboxylic acid (PubChem CID 123268350) has the molecular formula C27H32O7 and a molecular weight of 468.55 g/mol. Its IUPAC name is 1-[1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-ethylbutyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-ethylbutyl]cyclobutane-1-carboxylic acid
• PubChem CID: 123268350
• Molecular Formula: C27H32O7
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.21
• IUPAC Name: 1-[1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-ethylbutyl]cyclobutane-1-carboxylic acid
• SMILES: CCC(CC)C(Oc1c(-c2ccc3c(c2)COC3=O)ccc(OC)c1OC)C1(C(=O)O)CCC1
• InChI: InChI=1S/C27H32O7/c1-5-16(6-2)24(27(26(29)30)12-7-13-27)34-22-19(10-11-21(31-3)23(22)32-4)17-8-9-20-18(14-17)15-33-25(20)28/h8-11,14,16,24H,5-7,12-13,15H2,1-4H3,(H,29,30)
• InChIKey: AWYBUKRVCFAIBZ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-ethylbutyl]cyclobutane-1-carboxylic acid?

The IUPAC name of 1-[1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-ethylbutyl]cyclobutane-1-carboxylic acid (CID 123268350) is 1-[1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-ethylbutyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-ethylbutyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-ethylbutyl]cyclobutane-1-carboxylic acid is CCC(CC)C(Oc1c(-c2ccc3c(c2)COC3=O)ccc(OC)c1OC)C1(C(=O)O)CCC1.

What is the InChIKey of 1-[1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-ethylbutyl]cyclobutane-1-carboxylic acid?

The InChIKey is AWYBUKRVCFAIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O7/c1-5-16(6-2)24(27(26(29)30)12-7-13-27)34-22-19(10-11-21(31-3)23(22)32-4)17-8-9-20-18(14-17)15-33-25(20)28/h8-11,14,16,24H,5-7,12-13,15H2,1-4H3,(H,29,30).

What are the key properties of 1-[1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-ethylbutyl]cyclobutane-1-carboxylic acid?

1-[1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-ethylbutyl]cyclobutane-1-carboxylic acid has a molecular weight of 468.55 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-ethylbutyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 123268350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).