dimethyl 2-[[[1-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methylidene]propanedioate

C16H17F2NO4 — CID 170067779

IUPACdimethyl 2-[[[1-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methylidene]propanedioate
SMILESC=C(C)C(NC=C(C(=O)OC)C(=O)OC)c1ccc(F)cc1F
InChIInChI=1S/C16H17F2NO4/c1-9(2)14(11-6-5-10(17)7-13(11)18)19-8-12(15(20)22-3)16(21)23-4/h5-8,14,19H,1H2,2-4H3
InChIKeyFOWQHKVIOAHZKD-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.40
Rot. Bonds6

About dimethyl 2-[[[1-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methylidene]propanedioate

dimethyl 2-[[[1-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methylidene]propanedioate (PubChem CID 170067779) has the molecular formula C16H17F2NO4 and a molecular weight of 325.31 g/mol. Its IUPAC name is dimethyl 2-[[[1-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[[1-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methylidene]propanedioate
PubChem CID170067779
Molecular FormulaC16H17F2NO4
Molecular Weight325.31 g/mol
Exact Mass325.11
IUPAC Namedimethyl 2-[[[1-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methylidene]propanedioate
SMILESC=C(C)C(NC=C(C(=O)OC)C(=O)OC)c1ccc(F)cc1F
InChIInChI=1S/C16H17F2NO4/c1-9(2)14(11-6-5-10(17)7-13(11)18)19-8-12(15(20)22-3)16(21)23-4/h5-8,14,19H,1H2,2-4H3
InChIKeyFOWQHKVIOAHZKD-UHFFFAOYSA-N
XLogP2.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl 2-[[[1-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]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-[[[1-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[[1-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methylidene]propanedioate (CID 170067779) is dimethyl 2-[[[1-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[[1-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[[1-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methylidene]propanedioate is C=C(C)C(NC=C(C(=O)OC)C(=O)OC)c1ccc(F)cc1F.
What is the InChIKey of dimethyl 2-[[[1-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methylidene]propanedioate?
The InChIKey is FOWQHKVIOAHZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO4/c1-9(2)14(11-6-5-10(17)7-13(11)18)19-8-12(15(20)22-3)16(21)23-4/h5-8,14,19H,1H2,2-4H3.
What are the key properties of dimethyl 2-[[[1-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methylidene]propanedioate?
dimethyl 2-[[[1-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methylidene]propanedioate has a molecular weight of 325.31 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[[1-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methylidene]propanedioate is sourced from PubChem (CID 170067779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).