dimethyl (Z)-2-[methyl-(5,6,7,8-tetrafluoronaphthalen-1-yl)amino]but-2-enedioate

C17H13F4NO4 — CID 5378789

IUPACdimethyl (Z)-2-[methyl-(5,6,7,8-tetrafluoronaphthalen-1-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)N(C)c1cccc2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C17H13F4NO4/c1-22(10(17(24)26-3)7-11(23)25-2)9-6-4-5-8-12(9)14(19)16(21)15(20)13(8)18/h4-7H,1-3H3/b10-7-
InChIKeyDSQZFWNALMEWHU-YFHOEESVSA-N
MW371.29 g/mol
LogP3.06
Rot. Bonds4

About dimethyl (Z)-2-[methyl-(5,6,7,8-tetrafluoronaphthalen-1-yl)amino]but-2-enedioate

dimethyl (Z)-2-[methyl-(5,6,7,8-tetrafluoronaphthalen-1-yl)amino]but-2-enedioate (PubChem CID 5378789) has the molecular formula C17H13F4NO4 and a molecular weight of 371.29 g/mol. Its IUPAC name is dimethyl (Z)-2-[methyl-(5,6,7,8-tetrafluoronaphthalen-1-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[methyl-(5,6,7,8-tetrafluoronaphthalen-1-yl)amino]but-2-enedioate
PubChem CID5378789
Molecular FormulaC17H13F4NO4
Molecular Weight371.29 g/mol
Exact Mass371.08
IUPAC Namedimethyl (Z)-2-[methyl-(5,6,7,8-tetrafluoronaphthalen-1-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)N(C)c1cccc2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C17H13F4NO4/c1-22(10(17(24)26-3)7-11(23)25-2)9-6-4-5-8-12(9)14(19)16(21)15(20)13(8)18/h4-7H,1-3H3/b10-7-
InChIKeyDSQZFWNALMEWHU-YFHOEESVSA-N
XLogP3.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (Z)-2-[methyl-(5,6,7,8-tetrafluoronaphthalen-1-yl)amino]but-2-enedioate 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

Glycine, N-(fluoroacetyl)-N-1-naphthyl-, methyl ester
CID 31983
dimethyl (E)-2-[2-[2-(4-fluorophenyl)ethynyl]-2H-quinolin-1-yl]but-2-enedioate
CID 135003334
methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate
CID 20667418
Methyl 2-[2-oxo-5-(trifluoromethyl)quinolin-1-yl]acetate
CID 68783941
N-(trifluoroacetyl)-1-naphthylglycine methyl ester
CID 86606273
methyl (2S)-2-[naphthalen-1-yl-(2,2,2-trifluoroacetyl)amino]propanoate
CID 87160948
dimethyl (E)-2-[6-fluoro-4-(oxomethylidene)-2,3-dihydroquinolin-1-yl]but-2-enedioate
CID 176338982
dimethyl (Z)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)but-2-enedioate
CID 176339017
Methyl 5,6-difluoro-1,8-dimethyl-4-(oxomethylidene)quinoline-2-carboxylate
CID 176347035
Methyl 5-fluoro-1,8-dimethyl-4-(oxomethylidene)quinoline-2-carboxylate
CID 176347112
dimethyl (E)-2-(4-fluoro-N,2-dimethylanilino)but-2-enedioate
CID 176347135
Methyl 6,7-difluoro-1-methyl-4-(oxomethylidene)quinoline-2-carboxylate
CID 176347192

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[methyl-(5,6,7,8-tetrafluoronaphthalen-1-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[methyl-(5,6,7,8-tetrafluoronaphthalen-1-yl)amino]but-2-enedioate (CID 5378789) is dimethyl (Z)-2-[methyl-(5,6,7,8-tetrafluoronaphthalen-1-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[methyl-(5,6,7,8-tetrafluoronaphthalen-1-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[methyl-(5,6,7,8-tetrafluoronaphthalen-1-yl)amino]but-2-enedioate is COC(=O)/C=C(/C(=O)OC)N(C)c1cccc2c(F)c(F)c(F)c(F)c12.
What is the InChIKey of dimethyl (Z)-2-[methyl-(5,6,7,8-tetrafluoronaphthalen-1-yl)amino]but-2-enedioate?
The InChIKey is DSQZFWNALMEWHU-YFHOEESVSA-N. The full InChI is InChI=1S/C17H13F4NO4/c1-22(10(17(24)26-3)7-11(23)25-2)9-6-4-5-8-12(9)14(19)16(21)15(20)13(8)18/h4-7H,1-3H3/b10-7-.
What are the key properties of dimethyl (Z)-2-[methyl-(5,6,7,8-tetrafluoronaphthalen-1-yl)amino]but-2-enedioate?
dimethyl (Z)-2-[methyl-(5,6,7,8-tetrafluoronaphthalen-1-yl)amino]but-2-enedioate has a molecular weight of 371.29 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[methyl-(5,6,7,8-tetrafluoronaphthalen-1-yl)amino]but-2-enedioate is sourced from PubChem (CID 5378789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).