dimethyl 2-[[2-[(4-fluorophenyl)methyl-methylamino]phenyl]methylidene]propanedioate

C20H20FNO4 — CID 51051191

IUPACdimethyl 2-[[2-[(4-fluorophenyl)methyl-methylamino]phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccccc1N(C)Cc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C20H20FNO4/c1-22(13-14-8-10-16(21)11-9-14)18-7-5-4-6-15(18)12-17(19(23)25-2)20(24)26-3/h4-12H,13H2,1-3H3
InChIKeyDMYJDABWWZPJDQ-UHFFFAOYSA-N
MW357.38 g/mol
LogP3.19
Rot. Bonds6

About dimethyl 2-[[2-[(4-fluorophenyl)methyl-methylamino]phenyl]methylidene]propanedioate

dimethyl 2-[[2-[(4-fluorophenyl)methyl-methylamino]phenyl]methylidene]propanedioate (PubChem CID 51051191) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is dimethyl 2-[[2-[(4-fluorophenyl)methyl-methylamino]phenyl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[2-[(4-fluorophenyl)methyl-methylamino]phenyl]methylidene]propanedioate
PubChem CID51051191
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Namedimethyl 2-[[2-[(4-fluorophenyl)methyl-methylamino]phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccccc1N(C)Cc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C20H20FNO4/c1-22(13-14-8-10-16(21)11-9-14)18-7-5-4-6-15(18)12-17(19(23)25-2)20(24)26-3/h4-12H,13H2,1-3H3
InChIKeyDMYJDABWWZPJDQ-UHFFFAOYSA-N
XLogP3.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dimethyl 2-[[2-[(4-fluorophenyl)methyl-methylamino]phenyl]methylidene]propanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[(4-fluorophenyl)methyl-methylamino]phenyl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[2-[(4-fluorophenyl)methyl-methylamino]phenyl]methylidene]propanedioate (CID 51051191) is dimethyl 2-[[2-[(4-fluorophenyl)methyl-methylamino]phenyl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[2-[(4-fluorophenyl)methyl-methylamino]phenyl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[2-[(4-fluorophenyl)methyl-methylamino]phenyl]methylidene]propanedioate is COC(=O)C(=Cc1ccccc1N(C)Cc1ccc(F)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[2-[(4-fluorophenyl)methyl-methylamino]phenyl]methylidene]propanedioate?
The InChIKey is DMYJDABWWZPJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-22(13-14-8-10-16(21)11-9-14)18-7-5-4-6-15(18)12-17(19(23)25-2)20(24)26-3/h4-12H,13H2,1-3H3.
What are the key properties of dimethyl 2-[[2-[(4-fluorophenyl)methyl-methylamino]phenyl]methylidene]propanedioate?
dimethyl 2-[[2-[(4-fluorophenyl)methyl-methylamino]phenyl]methylidene]propanedioate has a molecular weight of 357.38 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[(4-fluorophenyl)methyl-methylamino]phenyl]methylidene]propanedioate is sourced from PubChem (CID 51051191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).