methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate

C23H30FNO2 — CID 22091388

IUPACmethyl (2E,4E,6E)-6-fluoro-3-methyl-7-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
SMILESCOC(=O)/C=C(C)/C=C/C(F)=C(/C)c1ccc2c(c1)C(C)CCN2C(C)C
InChIInChI=1S/C23H30FNO2/c1-15(2)25-12-11-17(4)20-14-19(8-10-22(20)25)18(5)21(24)9-7-16(3)13-23(26)27-6/h7-10,13-15,17H,11-12H2,1-6H3/b9-7+,16-13+,21-18+
InChIKeyWXOOHQGDWCTYGH-MSEIHFIZSA-N
MW371.50 g/mol
LogP5.78
Rot. Bonds5

About methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate

methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate (PubChem CID 22091388) has the molecular formula C23H30FNO2 and a molecular weight of 371.50 g/mol. Its IUPAC name is methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E)-6-fluoro-3-methyl-7-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
PubChem CID22091388
Molecular FormulaC23H30FNO2
Molecular Weight371.50 g/mol
Exact Mass371.23
IUPAC Namemethyl (2E,4E,6E)-6-fluoro-3-methyl-7-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
SMILESCOC(=O)/C=C(C)/C=C/C(F)=C(/C)c1ccc2c(c1)C(C)CCN2C(C)C
InChIInChI=1S/C23H30FNO2/c1-15(2)25-12-11-17(4)20-14-19(8-10-22(20)25)18(5)21(24)9-7-16(3)13-23(26)27-6/h7-10,13-15,17H,11-12H2,1-6H3/b9-7+,16-13+,21-18+
InChIKeyWXOOHQGDWCTYGH-MSEIHFIZSA-N
XLogP5.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 55.78
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate with MolForge

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Related Compounds

4,6-Dimethyl-8-methyl-1,2,5,6-tetrahydro pyrido[1,2-a]quinolin-3-one
CID 10514266
(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
methyl (2E,4E,6E)-9-[4-(dimethylamino)-2,6-dimethylphenyl]-3,7-dimethylnona-2,4,6-trienoate
CID 88790237
(~{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
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

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate?
The IUPAC name of methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate (CID 22091388) is methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate is COC(=O)/C=C(C)/C=C/C(F)=C(/C)c1ccc2c(c1)C(C)CCN2C(C)C.
What is the InChIKey of methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate?
The InChIKey is WXOOHQGDWCTYGH-MSEIHFIZSA-N. The full InChI is InChI=1S/C23H30FNO2/c1-15(2)25-12-11-17(4)20-14-19(8-10-22(20)25)18(5)21(24)9-7-16(3)13-23(26)27-6/h7-10,13-15,17H,11-12H2,1-6H3/b9-7+,16-13+,21-18+.
What are the key properties of methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate?
methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate has a molecular weight of 371.50 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate is sourced from PubChem (CID 22091388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).