[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate

C26H21ClO6 — CID 110274265

IUPAC[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
SMILESCOc1ccc(/C=C2\Oc3cc(OC(=O)C(Cl)c4ccccc4)cc(C)c3C2=O)cc1OC
InChIInChI=1S/C26H21ClO6/c1-15-11-18(32-26(29)24(27)17-7-5-4-6-8-17)14-21-23(15)25(28)22(33-21)13-16-9-10-19(30-2)20(12-16)31-3/h4-14,24H,1-3H3/b22-13-
InChIKeyMDVKTIKKZWTBPJ-XKZIYDEJSA-N
MW464.90 g/mol
LogP5.51
Rot. Bonds6

About [(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate

[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate (PubChem CID 110274265) has the molecular formula C26H21ClO6 and a molecular weight of 464.90 g/mol. Its IUPAC name is [(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate.

Molecular Properties

Compound Name[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
PubChem CID110274265
Molecular FormulaC26H21ClO6
Molecular Weight464.90 g/mol
Exact Mass464.10
IUPAC Name[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
SMILESCOc1ccc(/C=C2\Oc3cc(OC(=O)C(Cl)c4ccccc4)cc(C)c3C2=O)cc1OC
InChIInChI=1S/C26H21ClO6/c1-15-11-18(32-26(29)24(27)17-7-5-4-6-8-17)14-21-23(15)25(28)22(33-21)13-16-9-10-19(30-2)20(12-16)31-3/h4-14,24H,1-3H3/b22-13-
InChIKeyMDVKTIKKZWTBPJ-XKZIYDEJSA-N
XLogP5.51
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.90
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate 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-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274262
[(2Z)-4-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274295
[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274363
[(2Z)-4-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 4-bromobenzoate
CID 95397681
[(2Z)-2-[(3-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
CID 110273982
ethyl 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275301
[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
CID 110273993
methyl 2-[[(2Z)-2-[(3-bromophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275174
[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 95397683
methyl 2-[[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275158
[(2Z)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274228
[(2Z)-4-methyl-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274900

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate?
The IUPAC name of [(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate (CID 110274265) is [(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate.
What is the SMILES notation for [(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate?
The canonical SMILES for [(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate is COc1ccc(/C=C2\Oc3cc(OC(=O)C(Cl)c4ccccc4)cc(C)c3C2=O)cc1OC.
What is the InChIKey of [(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate?
The InChIKey is MDVKTIKKZWTBPJ-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H21ClO6/c1-15-11-18(32-26(29)24(27)17-7-5-4-6-8-17)14-21-23(15)25(28)22(33-21)13-16-9-10-19(30-2)20(12-16)31-3/h4-14,24H,1-3H3/b22-13-.
What are the key properties of [(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate?
[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate has a molecular weight of 464.90 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate is sourced from PubChem (CID 110274265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).