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

C22H28FNO2 — CID 10689697

IUPACmethyl (2E,4E,6E)-6-fluoro-3-methyl-7-(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)CCCN2C(C)C
InChIInChI=1S/C22H28FNO2/c1-15(2)24-12-6-7-19-14-18(9-11-21(19)24)17(4)20(23)10-8-16(3)13-22(25)26-5/h8-11,13-15H,6-7,12H2,1-5H3/b10-8+,16-13+,20-17+
InChIKeyJDJIMVJXFXNDTH-MSMBRURYSA-N
MW357.47 g/mol
LogP5.22
Rot. Bonds5

About 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

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 (PubChem CID 10689697) has the molecular formula C22H28FNO2 and a molecular weight of 357.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
PubChem CID10689697
Molecular FormulaC22H28FNO2
Molecular Weight357.47 g/mol
Exact Mass357.21
IUPAC Namemethyl (2E,4E,6E)-6-fluoro-3-methyl-7-(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)CCCN2C(C)C
InChIInChI=1S/C22H28FNO2/c1-15(2)24-12-6-7-19-14-18(9-11-21(19)24)17(4)20(23)10-8-16(3)13-22(25)26-5/h8-11,13-15H,6-7,12H2,1-5H3/b10-8+,16-13+,20-17+
InChIKeyJDJIMVJXFXNDTH-MSMBRURYSA-N
XLogP5.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.47
LogP ≤ 55.22
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)/C=C(C)/C=C/C(F)=C(/C)c1ccc2c(c1)CCCN2C(C)C.
What is the InChIKey of 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?
The InChIKey is JDJIMVJXFXNDTH-MSMBRURYSA-N. The full InChI is InChI=1S/C22H28FNO2/c1-15(2)24-12-6-7-19-14-18(9-11-21(19)24)17(4)20(23)10-8-16(3)13-22(25)26-5/h8-11,13-15H,6-7,12H2,1-5H3/b10-8+,16-13+,20-17+.
What are the key properties of 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?
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 has a molecular weight of 357.47 g/mol, XLogP of 5.22, 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-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate is sourced from PubChem (CID 10689697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).