methyl 2-(diethoxymethyl)-1-benzofuran-5-carboxylate

C15H18O5 — CID 22481762

IUPACmethyl 2-(diethoxymethyl)-1-benzofuran-5-carboxylate
SMILESCCOC(OCC)c1cc2cc(C(=O)OC)ccc2o1
InChIInChI=1S/C15H18O5/c1-4-18-15(19-5-2)13-9-11-8-10(14(16)17-3)6-7-12(11)20-13/h6-9,15H,4-5H2,1-3H3
InChIKeyXMQOAVAFBMDOKQ-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.29
Rot. Bonds6

About methyl 2-(diethoxymethyl)-1-benzofuran-5-carboxylate

methyl 2-(diethoxymethyl)-1-benzofuran-5-carboxylate (PubChem CID 22481762) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is methyl 2-(diethoxymethyl)-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(diethoxymethyl)-1-benzofuran-5-carboxylate
PubChem CID22481762
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namemethyl 2-(diethoxymethyl)-1-benzofuran-5-carboxylate
SMILESCCOC(OCC)c1cc2cc(C(=O)OC)ccc2o1
InChIInChI=1S/C15H18O5/c1-4-18-15(19-5-2)13-9-11-8-10(14(16)17-3)6-7-12(11)20-13/h6-9,15H,4-5H2,1-3H3
InChIKeyXMQOAVAFBMDOKQ-UHFFFAOYSA-N
XLogP3.29
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methylsulfanyl-1-benzofuran-5-carboxylate
CID 168792495
methyl 2-(nitrosomethyl)-1-benzofuran-5-carboxylate
CID 90888890
methyl 2-[5-(1-benzofuran-5-carbonyloxy)hexan-2-yl]-1-benzofuran-5-carboxylate
CID 91428482
methyl 2-(4-methoxybenzoyl)-1-benzofuran-5-carboxylate
CID 170871861
ethyl 2-(1-azidoethyl)-1-benzofuran-5-carboxylate
CID 58047600
methyl 2-(1-ethoxy-1-oxopropan-2-yl)-1,3-benzoxazole-5-carboxylate
CID 129243235
methyl 2-(4-chlorophenyl)-1-benzofuran-5-carboxylate
CID 67551871
methyl 2-[2-(6-methoxycarbonyl-1-benzofuran-2-yl)ethyl]-1-benzofuran-6-carboxylate
CID 23655159
methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate
CID 83949095
methyl 4-[2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethoxy]benzoate
CID 15337970
methyl 4-[2-[[2-(5-bromo-1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate
CID 20531267
methyl 5-ethyl-1-benzofuran-2-carboxylate
CID 121014658

Frequently Asked Questions

What is the IUPAC name of methyl 2-(diethoxymethyl)-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 2-(diethoxymethyl)-1-benzofuran-5-carboxylate (CID 22481762) is methyl 2-(diethoxymethyl)-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 2-(diethoxymethyl)-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 2-(diethoxymethyl)-1-benzofuran-5-carboxylate is CCOC(OCC)c1cc2cc(C(=O)OC)ccc2o1.
What is the InChIKey of methyl 2-(diethoxymethyl)-1-benzofuran-5-carboxylate?
The InChIKey is XMQOAVAFBMDOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-4-18-15(19-5-2)13-9-11-8-10(14(16)17-3)6-7-12(11)20-13/h6-9,15H,4-5H2,1-3H3.
What are the key properties of methyl 2-(diethoxymethyl)-1-benzofuran-5-carboxylate?
methyl 2-(diethoxymethyl)-1-benzofuran-5-carboxylate has a molecular weight of 278.30 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(diethoxymethyl)-1-benzofuran-5-carboxylate is sourced from PubChem (CID 22481762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).