diethyl 2-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedioate

C18H22FNO4 — CID 54466377

IUPACdiethyl 2-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=CN1c2ccc(F)cc2CCC1C)C(=O)OCC
InChIInChI=1S/C18H22FNO4/c1-4-23-17(21)15(18(22)24-5-2)11-20-12(3)6-7-13-10-14(19)8-9-16(13)20/h8-12H,4-7H2,1-3H3
InChIKeyXFDLJNAGQPPZFJ-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.98
Rot. Bonds5

About diethyl 2-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedioate

diethyl 2-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedioate (PubChem CID 54466377) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is diethyl 2-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedioate
PubChem CID54466377
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Namediethyl 2-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=CN1c2ccc(F)cc2CCC1C)C(=O)OCC
InChIInChI=1S/C18H22FNO4/c1-4-23-17(21)15(18(22)24-5-2)11-20-12(3)6-7-13-10-14(19)8-9-16(13)20/h8-12H,4-7H2,1-3H3
InChIKeyXFDLJNAGQPPZFJ-UHFFFAOYSA-N
XLogP2.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.98
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-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)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

Related Compounds

Diethyl 2-(2-toluidinomethylene)malonate
CID 4221076
1(2H)-Quinolineacrylic acid, 3,4-dihydro-alpha-cyano-, ethyl ester
CID 2836084
Diethyl 2-[[2-(trifluoromethyl)anilino]methylidene]propanedioate
CID 3107365
diethyl (3,4-dihydroquinolin-1(2H)-ylmethylidene)propanedioate
CID 258635
2-Cyano-3-(3,4-dihydro-2H-quinolin-1-YL)-acrylic acid ethyl ester
CID 98147
Dimethyl 2-[[2-[(4-fluorophenyl)methyl-methylamino]phenyl]methylidene]propanedioate
CID 51051191
methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
CID 10689697
ethyl (E)-3-[1-(1-methylethyl)-1,2,3,4-tetrahydroquinolin-6-yl]-2-fluoro-2-butenoate
CID 10852120
diethyl 2-[(N-ethyl-2,3,4-trifluoroanilino)methylidene]propanedioate
CID 10914932
diethyl 2-[(2,3,4-trifluoro-N-propan-2-ylanilino)methylidene]propanedioate
CID 13477691
diethyl 2-[(N-cyclopropyl-2,3,4-trifluoroanilino)methylidene]propanedioate
CID 13505968
Diethyl (2,5-dimethyl-6-fluoro-1,2,3,4-tetrahydro-1-quinolinyl)methylenemalonate
CID 13669249

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedioate (CID 54466377) is diethyl 2-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedioate is CCOC(=O)C(=CN1c2ccc(F)cc2CCC1C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedioate?
The InChIKey is XFDLJNAGQPPZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO4/c1-4-23-17(21)15(18(22)24-5-2)11-20-12(3)6-7-13-10-14(19)8-9-16(13)20/h8-12H,4-7H2,1-3H3.
What are the key properties of diethyl 2-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedioate?
diethyl 2-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedioate has a molecular weight of 335.38 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedioate is sourced from PubChem (CID 54466377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).