(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

C21H26FNO2 — CID 15871168

IUPAC(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
SMILESC/C(=C(F)\C=C\C(C)=C\C(=O)O)c1ccc2c(c1)CCCN2C(C)C
InChIInChI=1S/C21H26FNO2/c1-14(2)23-11-5-6-18-13-17(8-10-20(18)23)16(4)19(22)9-7-15(3)12-21(24)25/h7-10,12-14H,5-6,11H2,1-4H3,(H,24,25)/b9-7+,15-12+,19-16-
InChIKeyWGELFYOZDMFIJO-CJXOPABNSA-N
MW343.44 g/mol
LogP5.14
Rot. Bonds5

About (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

(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 (PubChem CID 15871168) has the molecular formula C21H26FNO2 and a molecular weight of 343.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15871168
Molecular FormulaC21H26FNO2
Molecular Weight343.44 g/mol
Exact Mass343.19
IUPAC Name(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
SMILESC/C(=C(F)\C=C\C(C)=C\C(=O)O)c1ccc2c(c1)CCCN2C(C)C
InChIInChI=1S/C21H26FNO2/c1-14(2)23-11-5-6-18-13-17(8-10-20(18)23)16(4)19(22)9-7-15(3)12-21(24)25/h7-10,12-14H,5-6,11H2,1-4H3,(H,24,25)/b9-7+,15-12+,19-16-
InChIKeyWGELFYOZDMFIJO-CJXOPABNSA-N
XLogP5.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C(F)\C=C\C(C)=C\C(=O)O)c1ccc2c(c1)CCCN2C(C)C.
What is the InChIKey of (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?
The InChIKey is WGELFYOZDMFIJO-CJXOPABNSA-N. The full InChI is InChI=1S/C21H26FNO2/c1-14(2)23-11-5-6-18-13-17(8-10-20(18)23)16(4)19(22)9-7-15(3)12-21(24)25/h7-10,12-14H,5-6,11H2,1-4H3,(H,24,25)/b9-7+,15-12+,19-16-.
What are the key properties of (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?
(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 has a molecular weight of 343.44 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15871168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).