[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-methoxyacetate

C23H25NO5 — CID 95021226

IUPAC[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-methoxyacetate
SMILESCCN(CC)c1ccc(/C=C2\Oc3c(ccc(OC(=O)COC)c3C)C2=O)cc1
InChIInChI=1S/C23H25NO5/c1-5-24(6-2)17-9-7-16(8-10-17)13-20-22(26)18-11-12-19(15(3)23(18)29-20)28-21(25)14-27-4/h7-13H,5-6,14H2,1-4H3/b20-13-
InChIKeyFEGQEDUFKGDCTB-MOSHPQCFSA-N
MW395.46 g/mol
LogP4.01
Rot. Bonds7

About [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-methoxyacetate

[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-methoxyacetate (PubChem CID 95021226) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-methoxyacetate
PubChem CID95021226
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-methoxyacetate
SMILESCCN(CC)c1ccc(/C=C2\Oc3c(ccc(OC(=O)COC)c3C)C2=O)cc1
InChIInChI=1S/C23H25NO5/c1-5-24(6-2)17-9-7-16(8-10-17)13-20-22(26)18-11-12-19(15(3)23(18)29-20)28-21(25)14-27-4/h7-13H,5-6,14H2,1-4H3/b20-13-
InChIKeyFEGQEDUFKGDCTB-MOSHPQCFSA-N
XLogP4.01
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-methoxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-thiophen-2-ylacetate
CID 95021196
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 95018331
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chlorobenzoate
CID 95018328
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
CID 95018322
prop-2-enyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 95023403
(2Z)-6-[(2-chloro-4-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one
CID 95023394
[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 4887897
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 95015810
[(2Z)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloropropanoate
CID 110274536
(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one
CID 95398841
ethyl 2-[[(2Z)-2-benzylidene-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275249
[(2Z)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274803

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-methoxyacetate?
The IUPAC name of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-methoxyacetate (CID 95021226) is [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-methoxyacetate.
What is the SMILES notation for [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-methoxyacetate?
The canonical SMILES for [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-methoxyacetate is CCN(CC)c1ccc(/C=C2\Oc3c(ccc(OC(=O)COC)c3C)C2=O)cc1.
What is the InChIKey of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-methoxyacetate?
The InChIKey is FEGQEDUFKGDCTB-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H25NO5/c1-5-24(6-2)17-9-7-16(8-10-17)13-20-22(26)18-11-12-19(15(3)23(18)29-20)28-21(25)14-27-4/h7-13H,5-6,14H2,1-4H3/b20-13-.
What are the key properties of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-methoxyacetate?
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-methoxyacetate has a molecular weight of 395.46 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-methoxyacetate is sourced from PubChem (CID 95021226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).