diethyl 2-[(N-ethyl-3,4-difluoroanilino)methylidene]propanedioate

C16H19F2NO4 — CID 19926856

IUPACdiethyl 2-[(N-ethyl-3,4-difluoroanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CN(CC)c1ccc(F)c(F)c1)C(=O)OCC
InChIInChI=1S/C16H19F2NO4/c1-4-19(11-7-8-13(17)14(18)9-11)10-12(15(20)22-5-2)16(21)23-6-3/h7-10H,4-6H2,1-3H3
InChIKeyFCTCKRVZZOSRBV-UHFFFAOYSA-N
MW327.33 g/mol
LogP2.80
Rot. Bonds7

About diethyl 2-[(N-ethyl-3,4-difluoroanilino)methylidene]propanedioate

diethyl 2-[(N-ethyl-3,4-difluoroanilino)methylidene]propanedioate (PubChem CID 19926856) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is diethyl 2-[(N-ethyl-3,4-difluoroanilino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(N-ethyl-3,4-difluoroanilino)methylidene]propanedioate
PubChem CID19926856
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Namediethyl 2-[(N-ethyl-3,4-difluoroanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CN(CC)c1ccc(F)c(F)c1)C(=O)OCC
InChIInChI=1S/C16H19F2NO4/c1-4-19(11-7-8-13(17)14(18)9-11)10-12(15(20)22-5-2)16(21)23-6-3/h7-10H,4-6H2,1-3H3
InChIKeyFCTCKRVZZOSRBV-UHFFFAOYSA-N
XLogP2.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.80
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 diethyl 2-[(N-ethyl-3,4-difluoroanilino)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 diethyl 2-[(N-ethyl-3,4-difluoroanilino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(N-ethyl-3,4-difluoroanilino)methylidene]propanedioate (CID 19926856) is diethyl 2-[(N-ethyl-3,4-difluoroanilino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(N-ethyl-3,4-difluoroanilino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(N-ethyl-3,4-difluoroanilino)methylidene]propanedioate is CCOC(=O)C(=CN(CC)c1ccc(F)c(F)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(N-ethyl-3,4-difluoroanilino)methylidene]propanedioate?
The InChIKey is FCTCKRVZZOSRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO4/c1-4-19(11-7-8-13(17)14(18)9-11)10-12(15(20)22-5-2)16(21)23-6-3/h7-10H,4-6H2,1-3H3.
What are the key properties of diethyl 2-[(N-ethyl-3,4-difluoroanilino)methylidene]propanedioate?
diethyl 2-[(N-ethyl-3,4-difluoroanilino)methylidene]propanedioate has a molecular weight of 327.33 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(N-ethyl-3,4-difluoroanilino)methylidene]propanedioate is sourced from PubChem (CID 19926856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).