diethyl 6-methoxy-3-(2-oxopropyl)-3H-1-benzofuran-2,2-dicarboxylate

C18H22O7 — CID 53495456

IUPACdiethyl 6-methoxy-3-(2-oxopropyl)-3H-1-benzofuran-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2cc(OC)ccc2C1CC(C)=O
InChIInChI=1S/C18H22O7/c1-5-23-16(20)18(17(21)24-6-2)14(9-11(3)19)13-8-7-12(22-4)10-15(13)25-18/h7-8,10,14H,5-6,9H2,1-4H3
InChIKeyTXHQZKLJDDMHDE-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.02
Rot. Bonds7

About diethyl 6-methoxy-3-(2-oxopropyl)-3H-1-benzofuran-2,2-dicarboxylate

diethyl 6-methoxy-3-(2-oxopropyl)-3H-1-benzofuran-2,2-dicarboxylate (PubChem CID 53495456) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is diethyl 6-methoxy-3-(2-oxopropyl)-3H-1-benzofuran-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-methoxy-3-(2-oxopropyl)-3H-1-benzofuran-2,2-dicarboxylate
PubChem CID53495456
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Namediethyl 6-methoxy-3-(2-oxopropyl)-3H-1-benzofuran-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2cc(OC)ccc2C1CC(C)=O
InChIInChI=1S/C18H22O7/c1-5-23-16(20)18(17(21)24-6-2)14(9-11(3)19)13-8-7-12(22-4)10-15(13)25-18/h7-8,10,14H,5-6,9H2,1-4H3
InChIKeyTXHQZKLJDDMHDE-UHFFFAOYSA-N
XLogP2.02
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 3-[2-(3-bromophenyl)-2-oxoethyl]-3H-1-benzofuran-2,2-dicarboxylate
CID 53495458
ethyl (3aR,8bS)-3a-hydroxy-6-methoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-carboxylate
CID 102289583
ethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate
CID 174756675
diethyl 5-chloro-3-phenacyl-3H-1-benzofuran-2,2-dicarboxylate
CID 53495592
diethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3H-1-benzofuran-2,2-dicarboxylate
CID 53495731
ethyl (1R,9S,13S)-10-ethyl-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98611432
1-(5-methoxy-2,3-dihydro-1-benzofuran-3-yl)propan-2-one
CID 117202321
ethyl (1R,9S,13S)-10-(2,6-dimethylphenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98351517
ethyl (4R)-2-tert-butyl-3-formyl-4-hydroxy-7-methoxychromene-4-carboxylate
CID 102052186
ethyl (6S,7R,8R)-8-(2,4-dimethoxyphenyl)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylate
CID 124826515
trans-(1S,2S)-2-(2-bromo-5-methoxyphenyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid
CID 124562456
ethyl 2-(6-methoxy-3,4-dihydro-2H-chromen-4-yl)acetate
CID 14330292

Frequently Asked Questions

What is the IUPAC name of diethyl 6-methoxy-3-(2-oxopropyl)-3H-1-benzofuran-2,2-dicarboxylate?
The IUPAC name of diethyl 6-methoxy-3-(2-oxopropyl)-3H-1-benzofuran-2,2-dicarboxylate (CID 53495456) is diethyl 6-methoxy-3-(2-oxopropyl)-3H-1-benzofuran-2,2-dicarboxylate.
What is the SMILES notation for diethyl 6-methoxy-3-(2-oxopropyl)-3H-1-benzofuran-2,2-dicarboxylate?
The canonical SMILES for diethyl 6-methoxy-3-(2-oxopropyl)-3H-1-benzofuran-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Oc2cc(OC)ccc2C1CC(C)=O.
What is the InChIKey of diethyl 6-methoxy-3-(2-oxopropyl)-3H-1-benzofuran-2,2-dicarboxylate?
The InChIKey is TXHQZKLJDDMHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O7/c1-5-23-16(20)18(17(21)24-6-2)14(9-11(3)19)13-8-7-12(22-4)10-15(13)25-18/h7-8,10,14H,5-6,9H2,1-4H3.
What are the key properties of diethyl 6-methoxy-3-(2-oxopropyl)-3H-1-benzofuran-2,2-dicarboxylate?
diethyl 6-methoxy-3-(2-oxopropyl)-3H-1-benzofuran-2,2-dicarboxylate has a molecular weight of 350.37 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-methoxy-3-(2-oxopropyl)-3H-1-benzofuran-2,2-dicarboxylate is sourced from PubChem (CID 53495456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).