methyl (2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-oxobutanoate

C16H12Cl2O4 — CID 22299441

IUPACmethyl (2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-oxobutanoate
SMILESCOC(=O)/C(=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)C(C)=O
InChIInChI=1S/C16H12Cl2O4/c1-9(19)12(16(20)21-2)8-11-4-6-15(22-11)13-7-10(17)3-5-14(13)18/h3-8H,1-2H3/b12-8+
InChIKeyHPXNCGHNBVQREM-XYOKQWHBSA-N
MW339.17 g/mol
LogP4.40
Rot. Bonds4

About methyl (2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-oxobutanoate

methyl (2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-oxobutanoate (PubChem CID 22299441) has the molecular formula C16H12Cl2O4 and a molecular weight of 339.17 g/mol. Its IUPAC name is methyl (2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-oxobutanoate
PubChem CID22299441
Molecular FormulaC16H12Cl2O4
Molecular Weight339.17 g/mol
Exact Mass338.01
IUPAC Namemethyl (2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-oxobutanoate
SMILESCOC(=O)/C(=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)C(C)=O
InChIInChI=1S/C16H12Cl2O4/c1-9(19)12(16(20)21-2)8-11-4-6-15(22-11)13-7-10(17)3-5-14(13)18/h3-8H,1-2H3/b12-8+
InChIKeyHPXNCGHNBVQREM-XYOKQWHBSA-N
XLogP4.40
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-oxobutanoate 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

dimethyl 2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]propanedioate
CID 24780934
2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]propanedioate
CID 7430807
prop-2-enyl (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoate
CID 6535761
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N,N-diethylprop-2-enamide
CID 1120860
2-(4-chlorophenyl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 5168069
N-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]pyridine-4-carboxamide
CID 616953
2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(4-fluoro-3-methylphenyl)prop-2-enamide
CID 171132338
N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropanecarboxamide
CID 9234874
(Z)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one
CID 5342442
methyl (2S)-2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126109386
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 18863426
5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 50883766

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-oxobutanoate?
The IUPAC name of methyl (2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-oxobutanoate (CID 22299441) is methyl (2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-oxobutanoate.
What is the SMILES notation for methyl (2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-oxobutanoate?
The canonical SMILES for methyl (2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-oxobutanoate is COC(=O)/C(=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)C(C)=O.
What is the InChIKey of methyl (2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-oxobutanoate?
The InChIKey is HPXNCGHNBVQREM-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H12Cl2O4/c1-9(19)12(16(20)21-2)8-11-4-6-15(22-11)13-7-10(17)3-5-14(13)18/h3-8H,1-2H3/b12-8+.
What are the key properties of methyl (2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-oxobutanoate?
methyl (2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-oxobutanoate has a molecular weight of 339.17 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-oxobutanoate is sourced from PubChem (CID 22299441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).