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

C19H26FNO2 — CID 22091347

IUPACethyl (E)-2-fluoro-3-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate
SMILESCCOC(=O)/C(F)=C(/C)c1ccc2c(c1)C(C)CCN2C(C)C
InChIInChI=1S/C19H26FNO2/c1-6-23-19(22)18(20)14(5)15-7-8-17-16(11-15)13(4)9-10-21(17)12(2)3/h7-8,11-13H,6,9-10H2,1-5H3/b18-14+
InChIKeyUOGUIIVNLBBOBM-NBVRZTHBSA-N
MW319.42 g/mol
LogP4.67
Rot. Bonds4

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

ethyl (E)-2-fluoro-3-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate (PubChem CID 22091347) has the molecular formula C19H26FNO2 and a molecular weight of 319.42 g/mol. Its IUPAC name is ethyl (E)-2-fluoro-3-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-fluoro-3-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate
PubChem CID22091347
Molecular FormulaC19H26FNO2
Molecular Weight319.42 g/mol
Exact Mass319.19
IUPAC Nameethyl (E)-2-fluoro-3-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate
SMILESCCOC(=O)/C(F)=C(/C)c1ccc2c(c1)C(C)CCN2C(C)C
InChIInChI=1S/C19H26FNO2/c1-6-23-19(22)18(20)14(5)15-7-8-17-16(11-15)13(4)9-10-21(17)12(2)3/h7-8,11-13H,6,9-10H2,1-5H3/b18-14+
InChIKeyUOGUIIVNLBBOBM-NBVRZTHBSA-N
XLogP4.67
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 ≤ 54.67
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-(4-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

(E,E,E)-7-[1-(1-Methylethyl)-1,2,3,4-tetrahydroquinolin-6-yl]-3-methyl-octa-2,4,6-trienoic acid
CID 10687534
(2E,4E,6Z)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid
CID 15871168
(~{E})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic acid
CID 134249191
(2E,4E,6Z)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)deca-2,4,6-trienoic acid
CID 44339328
(2E,4E,6Z)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)nona-2,4,6-trienoic acid
CID 44339329
(2E,4E,6Z)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)undeca-2,4,6-trienoic acid
CID 44339519
(2E,4E,6E)-3-Methyl-6-fluoro-7-[(1-isopropyl-1,2,3,4-tetrahydroquinoline)-6-yl]-2,4,6-nonatrienoic acid
CID 10360989
diethyl 2-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedioate
CID 54466377
dimethyl 2-(1,2,2,6-tetramethyl-3-thioxo-2,3-dihydro-4(1H)-quinolinylidene)-1,3-dithiole-4,5-dicarboxylate
CID 2871786
3,4-Dihydro-2,2,4-trimethyl-2H-quinoline-1-ethyl acetate
CID 3017456
(E)-tert-butyl 3-(2-morpholino-5-(trifluoromethyl)phenyl)acrylate
CID 133053486
ethyl (E)-3-[4-(dimethylamino)-3-methylphenyl]-2-fluorobut-2-enoate
CID 135043931

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-fluoro-3-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate?
The IUPAC name of ethyl (E)-2-fluoro-3-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate (CID 22091347) is ethyl (E)-2-fluoro-3-(4-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-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-2-fluoro-3-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate is CCOC(=O)/C(F)=C(/C)c1ccc2c(c1)C(C)CCN2C(C)C.
What is the InChIKey of ethyl (E)-2-fluoro-3-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate?
The InChIKey is UOGUIIVNLBBOBM-NBVRZTHBSA-N. The full InChI is InChI=1S/C19H26FNO2/c1-6-23-19(22)18(20)14(5)15-7-8-17-16(11-15)13(4)9-10-21(17)12(2)3/h7-8,11-13H,6,9-10H2,1-5H3/b18-14+.
What are the key properties of ethyl (E)-2-fluoro-3-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate?
ethyl (E)-2-fluoro-3-(4-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 4.67, 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-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate is sourced from PubChem (CID 22091347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).