[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] morpholine-4-carboxylate

C24H25NO8 — CID 4835850

IUPAC[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] morpholine-4-carboxylate
SMILESCOc1cc(C=C2Oc3c(ccc(OC(=O)N4CCOCC4)c3C)C2=O)cc(OC)c1OC
InChIInChI=1S/C24H25NO8/c1-14-17(33-24(27)25-7-9-31-10-8-25)6-5-16-21(26)18(32-22(14)16)11-15-12-19(28-2)23(30-4)20(13-15)29-3/h5-6,11-13H,7-10H2,1-4H3
InChIKeyOUAFKWBYAUJXIJ-UHFFFAOYSA-N
MW455.46 g/mol
LogP3.47
Rot. Bonds5

About [7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] morpholine-4-carboxylate

[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] morpholine-4-carboxylate (PubChem CID 4835850) has the molecular formula C24H25NO8 and a molecular weight of 455.46 g/mol. Its IUPAC name is [7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] morpholine-4-carboxylate
PubChem CID4835850
Molecular FormulaC24H25NO8
Molecular Weight455.46 g/mol
Exact Mass455.16
IUPAC Name[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] morpholine-4-carboxylate
SMILESCOc1cc(C=C2Oc3c(ccc(OC(=O)N4CCOCC4)c3C)C2=O)cc(OC)c1OC
InChIInChI=1S/C24H25NO8/c1-14-17(33-24(27)25-7-9-31-10-8-25)6-5-16-21(26)18(32-22(14)16)11-15-12-19(28-2)23(30-4)20(13-15)29-3/h5-6,11-13H,7-10H2,1-4H3
InChIKeyOUAFKWBYAUJXIJ-UHFFFAOYSA-N
XLogP3.47
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] morpholine-4-carboxylate?
The IUPAC name of [7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] morpholine-4-carboxylate (CID 4835850) is [7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] morpholine-4-carboxylate.
What is the SMILES notation for [7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] morpholine-4-carboxylate?
The canonical SMILES for [7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] morpholine-4-carboxylate is COc1cc(C=C2Oc3c(ccc(OC(=O)N4CCOCC4)c3C)C2=O)cc(OC)c1OC.
What is the InChIKey of [7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] morpholine-4-carboxylate?
The InChIKey is OUAFKWBYAUJXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO8/c1-14-17(33-24(27)25-7-9-31-10-8-25)6-5-16-21(26)18(32-22(14)16)11-15-12-19(28-2)23(30-4)20(13-15)29-3/h5-6,11-13H,7-10H2,1-4H3.
What are the key properties of [7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] morpholine-4-carboxylate?
[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] morpholine-4-carboxylate has a molecular weight of 455.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] morpholine-4-carboxylate is sourced from PubChem (CID 4835850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).