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

C26H28O7 — CID 71279331

IUPAC[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] cyclopentanecarboxylate
SMILESCOc1ccc(-c2ccc3c(c2)COC3=O)c(OCC2(OC(=O)C3CCCC3)CC2)c1OC
InChIInChI=1S/C26H28O7/c1-29-21-10-9-19(17-7-8-20-18(13-17)14-31-25(20)28)22(23(21)30-2)32-15-26(11-12-26)33-24(27)16-5-3-4-6-16/h7-10,13,16H,3-6,11-12,14-15H2,1-2H3
InChIKeyFMKOZZGABHOKQO-UHFFFAOYSA-N
MW452.50 g/mol
LogP4.69
Rot. Bonds8

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

[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] cyclopentanecarboxylate (PubChem CID 71279331) has the molecular formula C26H28O7 and a molecular weight of 452.50 g/mol. Its IUPAC name is [1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] cyclopentanecarboxylate
PubChem CID71279331
Molecular FormulaC26H28O7
Molecular Weight452.50 g/mol
Exact Mass452.18
IUPAC Name[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] cyclopentanecarboxylate
SMILESCOc1ccc(-c2ccc3c(c2)COC3=O)c(OCC2(OC(=O)C3CCCC3)CC2)c1OC
InChIInChI=1S/C26H28O7/c1-29-21-10-9-19(17-7-8-20-18(13-17)14-31-25(20)28)22(23(21)30-2)32-15-26(11-12-26)33-24(27)16-5-3-4-6-16/h7-10,13,16H,3-6,11-12,14-15H2,1-2H3
InChIKeyFMKOZZGABHOKQO-UHFFFAOYSA-N
XLogP4.69
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 54.69
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] cyclopentanecarboxylate?
The IUPAC name of [1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] cyclopentanecarboxylate (CID 71279331) is [1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] cyclopentanecarboxylate.
What is the SMILES notation for [1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] cyclopentanecarboxylate?
The canonical SMILES for [1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] cyclopentanecarboxylate is COc1ccc(-c2ccc3c(c2)COC3=O)c(OCC2(OC(=O)C3CCCC3)CC2)c1OC.
What is the InChIKey of [1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] cyclopentanecarboxylate?
The InChIKey is FMKOZZGABHOKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O7/c1-29-21-10-9-19(17-7-8-20-18(13-17)14-31-25(20)28)22(23(21)30-2)32-15-26(11-12-26)33-24(27)16-5-3-4-6-16/h7-10,13,16H,3-6,11-12,14-15H2,1-2H3.
What are the key properties of [1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] cyclopentanecarboxylate?
[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] cyclopentanecarboxylate has a molecular weight of 452.50 g/mol, XLogP of 4.69, 8 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] cyclopentanecarboxylate is sourced from PubChem (CID 71279331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).