methyl 2-[4-[3-[[5-(methoxymethoxy)-2,3-dihydro-1-benzofuran-6-yl]oxy]propoxy]phenyl]acetate

C22H26O7 — CID 14484939

IUPACmethyl 2-[4-[3-[[5-(methoxymethoxy)-2,3-dihydro-1-benzofuran-6-yl]oxy]propoxy]phenyl]acetate
SMILESCOCOc1cc2c(cc1OCCCOc1ccc(CC(=O)OC)cc1)OCC2
InChIInChI=1S/C22H26O7/c1-24-15-29-20-13-17-8-11-28-19(17)14-21(20)27-10-3-9-26-18-6-4-16(5-7-18)12-22(23)25-2/h4-7,13-14H,3,8-12,15H2,1-2H3
InChIKeyIEIZFCHXVQMXDO-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.17
Rot. Bonds11

About methyl 2-[4-[3-[[5-(methoxymethoxy)-2,3-dihydro-1-benzofuran-6-yl]oxy]propoxy]phenyl]acetate

methyl 2-[4-[3-[[5-(methoxymethoxy)-2,3-dihydro-1-benzofuran-6-yl]oxy]propoxy]phenyl]acetate (PubChem CID 14484939) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is methyl 2-[4-[3-[[5-(methoxymethoxy)-2,3-dihydro-1-benzofuran-6-yl]oxy]propoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[[5-(methoxymethoxy)-2,3-dihydro-1-benzofuran-6-yl]oxy]propoxy]phenyl]acetate
PubChem CID14484939
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Namemethyl 2-[4-[3-[[5-(methoxymethoxy)-2,3-dihydro-1-benzofuran-6-yl]oxy]propoxy]phenyl]acetate
SMILESCOCOc1cc2c(cc1OCCCOc1ccc(CC(=O)OC)cc1)OCC2
InChIInChI=1S/C22H26O7/c1-24-15-29-20-13-17-8-11-28-19(17)14-21(20)27-10-3-9-26-18-6-4-16(5-7-18)12-22(23)25-2/h4-7,13-14H,3,8-12,15H2,1-2H3
InChIKeyIEIZFCHXVQMXDO-UHFFFAOYSA-N
XLogP3.17
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[[5-(methoxymethoxy)-2,3-dihydro-1-benzofuran-6-yl]oxy]propoxy]phenyl]acetate?
The IUPAC name of methyl 2-[4-[3-[[5-(methoxymethoxy)-2,3-dihydro-1-benzofuran-6-yl]oxy]propoxy]phenyl]acetate (CID 14484939) is methyl 2-[4-[3-[[5-(methoxymethoxy)-2,3-dihydro-1-benzofuran-6-yl]oxy]propoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[3-[[5-(methoxymethoxy)-2,3-dihydro-1-benzofuran-6-yl]oxy]propoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[3-[[5-(methoxymethoxy)-2,3-dihydro-1-benzofuran-6-yl]oxy]propoxy]phenyl]acetate is COCOc1cc2c(cc1OCCCOc1ccc(CC(=O)OC)cc1)OCC2.
What is the InChIKey of methyl 2-[4-[3-[[5-(methoxymethoxy)-2,3-dihydro-1-benzofuran-6-yl]oxy]propoxy]phenyl]acetate?
The InChIKey is IEIZFCHXVQMXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O7/c1-24-15-29-20-13-17-8-11-28-19(17)14-21(20)27-10-3-9-26-18-6-4-16(5-7-18)12-22(23)25-2/h4-7,13-14H,3,8-12,15H2,1-2H3.
What are the key properties of methyl 2-[4-[3-[[5-(methoxymethoxy)-2,3-dihydro-1-benzofuran-6-yl]oxy]propoxy]phenyl]acetate?
methyl 2-[4-[3-[[5-(methoxymethoxy)-2,3-dihydro-1-benzofuran-6-yl]oxy]propoxy]phenyl]acetate has a molecular weight of 402.44 g/mol, XLogP of 3.17, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[[5-(methoxymethoxy)-2,3-dihydro-1-benzofuran-6-yl]oxy]propoxy]phenyl]acetate is sourced from PubChem (CID 14484939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).