ethyl 2-[[3-(difluoromethoxy)phenyl]methylidene]-3-oxobutanoate

C14H14F2O4 — CID 3479317

IUPACethyl 2-[[3-(difluoromethoxy)phenyl]methylidene]-3-oxobutanoate
SMILESCCOC(=O)C(=Cc1cccc(OC(F)F)c1)C(C)=O
InChIInChI=1S/C14H14F2O4/c1-3-19-13(18)12(9(2)17)8-10-5-4-6-11(7-10)20-14(15)16/h4-8,14H,3H2,1-2H3
InChIKeyQPKHKNNFSCPWQG-UHFFFAOYSA-N
MW284.26 g/mol
LogP2.82
Rot. Bonds6

About ethyl 2-[[3-(difluoromethoxy)phenyl]methylidene]-3-oxobutanoate

ethyl 2-[[3-(difluoromethoxy)phenyl]methylidene]-3-oxobutanoate (PubChem CID 3479317) has the molecular formula C14H14F2O4 and a molecular weight of 284.26 g/mol. Its IUPAC name is ethyl 2-[[3-(difluoromethoxy)phenyl]methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[[3-(difluoromethoxy)phenyl]methylidene]-3-oxobutanoate
PubChem CID3479317
Molecular FormulaC14H14F2O4
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Nameethyl 2-[[3-(difluoromethoxy)phenyl]methylidene]-3-oxobutanoate
SMILESCCOC(=O)C(=Cc1cccc(OC(F)F)c1)C(C)=O
InChIInChI=1S/C14H14F2O4/c1-3-19-13(18)12(9(2)17)8-10-5-4-6-11(7-10)20-14(15)16/h4-8,14H,3H2,1-2H3
InChIKeyQPKHKNNFSCPWQG-UHFFFAOYSA-N
XLogP2.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 52.82
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 ethyl 2-[[3-(difluoromethoxy)phenyl]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

ethyl (2Z)-2-[(3-fluorophenyl)methylidene]-3-oxobutanoate
CID 5388615
diethyl 2-[[3-(difluoromethoxy)anilino]methylidene]propanedioate;molecular hydrogen
CID 161434881
ethyl (2E)-2-[(3,5-difluorophenyl)methylidene]-3-oxobutanoate
CID 10083633
ethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate
CID 104503552
ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate
CID 104503715
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
methyl 2-[(3-methoxyphenyl)methylidene]-3-oxobutanoate
CID 54100081
ethyl (3R)-3-amino-3-[3-(difluoromethoxy)phenyl]propanoate
CID 171206155
ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate
CID 124860982
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
CID 5388614
ethyl 3-[3-(2-methoxyethoxy)phenyl]-2-methylprop-2-enoate
CID 175144523

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(difluoromethoxy)phenyl]methylidene]-3-oxobutanoate?
The IUPAC name of ethyl 2-[[3-(difluoromethoxy)phenyl]methylidene]-3-oxobutanoate (CID 3479317) is ethyl 2-[[3-(difluoromethoxy)phenyl]methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[[3-(difluoromethoxy)phenyl]methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[[3-(difluoromethoxy)phenyl]methylidene]-3-oxobutanoate is CCOC(=O)C(=Cc1cccc(OC(F)F)c1)C(C)=O.
What is the InChIKey of ethyl 2-[[3-(difluoromethoxy)phenyl]methylidene]-3-oxobutanoate?
The InChIKey is QPKHKNNFSCPWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2O4/c1-3-19-13(18)12(9(2)17)8-10-5-4-6-11(7-10)20-14(15)16/h4-8,14H,3H2,1-2H3.
What are the key properties of ethyl 2-[[3-(difluoromethoxy)phenyl]methylidene]-3-oxobutanoate?
ethyl 2-[[3-(difluoromethoxy)phenyl]methylidene]-3-oxobutanoate has a molecular weight of 284.26 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(difluoromethoxy)phenyl]methylidene]-3-oxobutanoate is sourced from PubChem (CID 3479317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).