ethyl (E)-2-fluoro-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate

C19H26FNO2 — CID 22091346

IUPACethyl (E)-2-fluoro-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate
SMILESCCOC(=O)/C(F)=C(/C)c1ccc2c(c1)CC(C)CN2C(C)C
InChIInChI=1S/C19H26FNO2/c1-6-23-19(22)18(20)14(5)15-7-8-17-16(10-15)9-13(4)11-21(17)12(2)3/h7-8,10,12-13H,6,9,11H2,1-5H3/b18-14+
InChIKeyRLRIRXWUDJRSDT-NBVRZTHBSA-N
MW319.42 g/mol
LogP4.36
Rot. Bonds4

About ethyl (E)-2-fluoro-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate

ethyl (E)-2-fluoro-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate (PubChem CID 22091346) has the molecular formula C19H26FNO2 and a molecular weight of 319.42 g/mol. Its IUPAC name is ethyl (E)-2-fluoro-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-fluoro-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate
PubChem CID22091346
Molecular FormulaC19H26FNO2
Molecular Weight319.42 g/mol
Exact Mass319.19
IUPAC Nameethyl (E)-2-fluoro-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate
SMILESCCOC(=O)/C(F)=C(/C)c1ccc2c(c1)CC(C)CN2C(C)C
InChIInChI=1S/C19H26FNO2/c1-6-23-19(22)18(20)14(5)15-7-8-17-16(10-15)9-13(4)11-21(17)12(2)3/h7-8,10,12-13H,6,9,11H2,1-5H3/b18-14+
InChIKeyRLRIRXWUDJRSDT-NBVRZTHBSA-N
XLogP4.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-2-fluoro-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoate
CID 54325239
(E)-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoic acid
CID 18466743
ethyl (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoate
CID 22091370
ethyl (E)-2-fluoro-3-phenylbut-2-enoate
CID 12705934
ethyl (2S)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 139325772
ethyl (2E,4E,6E)-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
CID 15458564
ethyl 2-oxo-2-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)acetate
CID 117407563
ethyl (Z)-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)pent-2-enoate
CID 22091360
(3R)-N,1,3-trimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 139326055
ethyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate
CID 55017028
ethyl (Z)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enoate
CID 58288185
tert-butyl 2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propanoate
CID 64688932

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-fluoro-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate?
The IUPAC name of ethyl (E)-2-fluoro-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate (CID 22091346) is ethyl (E)-2-fluoro-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-2-fluoro-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-2-fluoro-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate is CCOC(=O)/C(F)=C(/C)c1ccc2c(c1)CC(C)CN2C(C)C.
What is the InChIKey of ethyl (E)-2-fluoro-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate?
The InChIKey is RLRIRXWUDJRSDT-NBVRZTHBSA-N. The full InChI is InChI=1S/C19H26FNO2/c1-6-23-19(22)18(20)14(5)15-7-8-17-16(10-15)9-13(4)11-21(17)12(2)3/h7-8,10,12-13H,6,9,11H2,1-5H3/b18-14+.
What are the key properties of ethyl (E)-2-fluoro-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate?
ethyl (E)-2-fluoro-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate has a molecular weight of 319.42 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-fluoro-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate is sourced from PubChem (CID 22091346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).