methyl 3-[3-[(5-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]propoxy]benzoate

C19H20O6 — CID 14484960

IUPACmethyl 3-[3-[(5-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]propoxy]benzoate
SMILESCOC(=O)c1cccc(OCCCOc2cc3c(cc2O)CCO3)c1
InChIInChI=1S/C19H20O6/c1-22-19(21)14-4-2-5-15(10-14)23-7-3-8-24-18-12-17-13(6-9-25-17)11-16(18)20/h2,4-5,10-12,20H,3,6-9H2,1H3
InChIKeySXUHRMFSFOQGMP-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.96
Rot. Bonds7

About methyl 3-[3-[(5-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]propoxy]benzoate

methyl 3-[3-[(5-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]propoxy]benzoate (PubChem CID 14484960) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is methyl 3-[3-[(5-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(5-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]propoxy]benzoate
PubChem CID14484960
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Namemethyl 3-[3-[(5-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]propoxy]benzoate
SMILESCOC(=O)c1cccc(OCCCOc2cc3c(cc2O)CCO3)c1
InChIInChI=1S/C19H20O6/c1-22-19(21)14-4-2-5-15(10-14)23-7-3-8-24-18-12-17-13(6-9-25-17)11-16(18)20/h2,4-5,10-12,20H,3,6-9H2,1H3
InChIKeySXUHRMFSFOQGMP-UHFFFAOYSA-N
XLogP2.96
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 3-[3-[(5-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]propoxy]benzoate?
The IUPAC name of methyl 3-[3-[(5-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]propoxy]benzoate (CID 14484960) is methyl 3-[3-[(5-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]propoxy]benzoate.
What is the SMILES notation for methyl 3-[3-[(5-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]propoxy]benzoate?
The canonical SMILES for methyl 3-[3-[(5-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]propoxy]benzoate is COC(=O)c1cccc(OCCCOc2cc3c(cc2O)CCO3)c1.
What is the InChIKey of methyl 3-[3-[(5-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]propoxy]benzoate?
The InChIKey is SXUHRMFSFOQGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6/c1-22-19(21)14-4-2-5-15(10-14)23-7-3-8-24-18-12-17-13(6-9-25-17)11-16(18)20/h2,4-5,10-12,20H,3,6-9H2,1H3.
What are the key properties of methyl 3-[3-[(5-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]propoxy]benzoate?
methyl 3-[3-[(5-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]propoxy]benzoate has a molecular weight of 344.36 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(5-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]propoxy]benzoate is sourced from PubChem (CID 14484960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).