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

C22H22O7 — CID 67465513

IUPAC[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] acetate
SMILESCOc1ccc(-c2ccc3c(c2)COC3=O)c(OCC2(OC(C)=O)CC2)c1OC
InChIInChI=1S/C22H22O7/c1-13(23)29-22(8-9-22)12-28-19-16(6-7-18(25-2)20(19)26-3)14-4-5-17-15(10-14)11-27-21(17)24/h4-7,10H,8-9,11-12H2,1-3H3
InChIKeyBMAVNHMRPIIUFV-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.52
Rot. Bonds7

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

[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] acetate (PubChem CID 67465513) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is [1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] acetate.

Molecular Properties

Compound Name[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] acetate
PubChem CID67465513
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] acetate
SMILESCOc1ccc(-c2ccc3c(c2)COC3=O)c(OCC2(OC(C)=O)CC2)c1OC
InChIInChI=1S/C22H22O7/c1-13(23)29-22(8-9-22)12-28-19-16(6-7-18(25-2)20(19)26-3)14-4-5-17-15(10-14)11-27-21(17)24/h4-7,10H,8-9,11-12H2,1-3H3
InChIKeyBMAVNHMRPIIUFV-UHFFFAOYSA-N
XLogP3.52
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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] acetate?
The IUPAC name of [1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] acetate (CID 67465513) is [1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] acetate.
What is the SMILES notation for [1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] acetate?
The canonical SMILES for [1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] acetate is COc1ccc(-c2ccc3c(c2)COC3=O)c(OCC2(OC(C)=O)CC2)c1OC.
What is the InChIKey of [1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] acetate?
The InChIKey is BMAVNHMRPIIUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O7/c1-13(23)29-22(8-9-22)12-28-19-16(6-7-18(25-2)20(19)26-3)14-4-5-17-15(10-14)11-27-21(17)24/h4-7,10H,8-9,11-12H2,1-3H3.
What are the key properties of [1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] acetate?
[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] acetate has a molecular weight of 398.41 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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] acetate is sourced from PubChem (CID 67465513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).