[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate

C25H20ClNO4 — CID 110274363

IUPAC[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
SMILESCN(C)c1ccc(/C=C2\Oc3cc(OC(=O)C(Cl)c4ccccc4)ccc3C2=O)cc1
InChIInChI=1S/C25H20ClNO4/c1-27(2)18-10-8-16(9-11-18)14-22-24(28)20-13-12-19(15-21(20)31-22)30-25(29)23(26)17-6-4-3-5-7-17/h3-15,23H,1-2H3/b22-14-
InChIKeyOUDPATMLIACPAX-HMAPJEAMSA-N
MW433.89 g/mol
LogP5.25
Rot. Bonds5

About [(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate

[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate (PubChem CID 110274363) has the molecular formula C25H20ClNO4 and a molecular weight of 433.89 g/mol. Its IUPAC name is [(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate.

Molecular Properties

Compound Name[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
PubChem CID110274363
Molecular FormulaC25H20ClNO4
Molecular Weight433.89 g/mol
Exact Mass433.11
IUPAC Name[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
SMILESCN(C)c1ccc(/C=C2\Oc3cc(OC(=O)C(Cl)c4ccccc4)ccc3C2=O)cc1
InChIInChI=1S/C25H20ClNO4/c1-27(2)18-10-8-16(9-11-18)14-22-24(28)20-13-12-19(15-21(20)31-22)30-25(29)23(26)17-6-4-3-5-7-17/h3-15,23H,1-2H3/b22-14-
InChIKeyOUDPATMLIACPAX-HMAPJEAMSA-N
XLogP5.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.89
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate with MolForge

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Related Compounds

ethyl 2-[[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275335
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
CID 908051
[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] hydrogen sulfite
CID 176647358
[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274361
ethyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]-2-phenylacetate
CID 5266907
ethyl 2-[[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate
CID 6317866
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107
[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
CID 908459
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274219
[(2E)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 2021474
[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 6535709
[(2Z)-2-benzylidene-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 6315981

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate?
The IUPAC name of [(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate (CID 110274363) is [(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate.
What is the SMILES notation for [(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate?
The canonical SMILES for [(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate is CN(C)c1ccc(/C=C2\Oc3cc(OC(=O)C(Cl)c4ccccc4)ccc3C2=O)cc1.
What is the InChIKey of [(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate?
The InChIKey is OUDPATMLIACPAX-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H20ClNO4/c1-27(2)18-10-8-16(9-11-18)14-22-24(28)20-13-12-19(15-21(20)31-22)30-25(29)23(26)17-6-4-3-5-7-17/h3-15,23H,1-2H3/b22-14-.
What are the key properties of [(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate?
[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate has a molecular weight of 433.89 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate is sourced from PubChem (CID 110274363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).