[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] 2-(2-methoxyethoxy)acetate

C25H28O9 — CID 67465595

IUPAC[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] 2-(2-methoxyethoxy)acetate
SMILESCOCCOCC(=O)OC1(COc2c(-c3ccc4c(c3)COC4=O)ccc(OC)c2OC)CC1
InChIInChI=1S/C25H28O9/c1-28-10-11-31-14-21(26)34-25(8-9-25)15-33-22-18(6-7-20(29-2)23(22)30-3)16-4-5-19-17(12-16)13-32-24(19)27/h4-7,12H,8-11,13-15H2,1-3H3
InChIKeyFBWNZZADYPSKML-UHFFFAOYSA-N
MW472.49 g/mol
LogP3.16
Rot. Bonds12

About [1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] 2-(2-methoxyethoxy)acetate

[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] 2-(2-methoxyethoxy)acetate (PubChem CID 67465595) has the molecular formula C25H28O9 and a molecular weight of 472.49 g/mol. Its IUPAC name is [1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] 2-(2-methoxyethoxy)acetate.

Molecular Properties

Compound Name[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] 2-(2-methoxyethoxy)acetate
PubChem CID67465595
Molecular FormulaC25H28O9
Molecular Weight472.49 g/mol
Exact Mass472.17
IUPAC Name[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] 2-(2-methoxyethoxy)acetate
SMILESCOCCOCC(=O)OC1(COc2c(-c3ccc4c(c3)COC4=O)ccc(OC)c2OC)CC1
InChIInChI=1S/C25H28O9/c1-28-10-11-31-14-21(26)34-25(8-9-25)15-33-22-18(6-7-20(29-2)23(22)30-3)16-4-5-19-17(12-16)13-32-24(19)27/h4-7,12H,8-11,13-15H2,1-3H3
InChIKeyFBWNZZADYPSKML-UHFFFAOYSA-N
XLogP3.16
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] 2-(2-methoxyethoxy)acetate?
The IUPAC name of [1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] 2-(2-methoxyethoxy)acetate (CID 67465595) is [1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] 2-(2-methoxyethoxy)acetate.
What is the SMILES notation for [1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] 2-(2-methoxyethoxy)acetate?
The canonical SMILES for [1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] 2-(2-methoxyethoxy)acetate is COCCOCC(=O)OC1(COc2c(-c3ccc4c(c3)COC4=O)ccc(OC)c2OC)CC1.
What is the InChIKey of [1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] 2-(2-methoxyethoxy)acetate?
The InChIKey is FBWNZZADYPSKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O9/c1-28-10-11-31-14-21(26)34-25(8-9-25)15-33-22-18(6-7-20(29-2)23(22)30-3)16-4-5-19-17(12-16)13-32-24(19)27/h4-7,12H,8-11,13-15H2,1-3H3.
What are the key properties of [1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] 2-(2-methoxyethoxy)acetate?
[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] 2-(2-methoxyethoxy)acetate has a molecular weight of 472.49 g/mol, XLogP of 3.16, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] 2-(2-methoxyethoxy)acetate is sourced from PubChem (CID 67465595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).