6-[(1Z,3Z,5E)-2,4-difluoro-6-nitroocta-1,3,5,7-tetraenyl]-8-(4,4-difluoropiperidin-1-yl)quinoline

C22H19F4N3O2 — CID 177282887

IUPAC6-[(1Z,3Z,5E)-2,4-difluoro-6-nitroocta-1,3,5,7-tetraenyl]-8-(4,4-difluoropiperidin-1-yl)quinoline
SMILESC=C/C(=C\C(F)=C\C(F)=C\c1cc(N2CCC(F)(F)CC2)c2ncccc2c1)[N+](=O)[O-]
InChIInChI=1S/C22H19F4N3O2/c1-2-19(29(30)31)14-18(24)13-17(23)11-15-10-16-4-3-7-27-21(16)20(12-15)28-8-5-22(25,26)6-9-28/h2-4,7,10-14H,1,5-6,8-9H2/b17-11-,18-13-,19-14+
InChIKeyMZGJLUMJSZHBGX-CZYBRWCGSA-N
MW433.41 g/mol
LogP5.98
Rot. Bonds6

About 6-[(1Z,3Z,5E)-2,4-difluoro-6-nitroocta-1,3,5,7-tetraenyl]-8-(4,4-difluoropiperidin-1-yl)quinoline

6-[(1Z,3Z,5E)-2,4-difluoro-6-nitroocta-1,3,5,7-tetraenyl]-8-(4,4-difluoropiperidin-1-yl)quinoline (PubChem CID 177282887) has the molecular formula C22H19F4N3O2 and a molecular weight of 433.41 g/mol. Its IUPAC name is 6-[(1Z,3Z,5E)-2,4-difluoro-6-nitroocta-1,3,5,7-tetraenyl]-8-(4,4-difluoropiperidin-1-yl)quinoline.

Molecular Properties

Compound Name6-[(1Z,3Z,5E)-2,4-difluoro-6-nitroocta-1,3,5,7-tetraenyl]-8-(4,4-difluoropiperidin-1-yl)quinoline
PubChem CID177282887
Molecular FormulaC22H19F4N3O2
Molecular Weight433.41 g/mol
Exact Mass433.14
IUPAC Name6-[(1Z,3Z,5E)-2,4-difluoro-6-nitroocta-1,3,5,7-tetraenyl]-8-(4,4-difluoropiperidin-1-yl)quinoline
SMILESC=C/C(=C\C(F)=C\C(F)=C\c1cc(N2CCC(F)(F)CC2)c2ncccc2c1)[N+](=O)[O-]
InChIInChI=1S/C22H19F4N3O2/c1-2-19(29(30)31)14-18(24)13-17(23)11-15-10-16-4-3-7-27-21(16)20(12-15)28-8-5-22(25,26)6-9-28/h2-4,7,10-14H,1,5-6,8-9H2/b17-11-,18-13-,19-14+
InChIKeyMZGJLUMJSZHBGX-CZYBRWCGSA-N
XLogP5.98
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.41
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1Z,3Z,5E)-2,4-difluoro-6-nitroocta-1,3,5,7-tetraenyl]-8-(4,4-difluoropiperidin-1-yl)quinoline?
The IUPAC name of 6-[(1Z,3Z,5E)-2,4-difluoro-6-nitroocta-1,3,5,7-tetraenyl]-8-(4,4-difluoropiperidin-1-yl)quinoline (CID 177282887) is 6-[(1Z,3Z,5E)-2,4-difluoro-6-nitroocta-1,3,5,7-tetraenyl]-8-(4,4-difluoropiperidin-1-yl)quinoline.
What is the SMILES notation for 6-[(1Z,3Z,5E)-2,4-difluoro-6-nitroocta-1,3,5,7-tetraenyl]-8-(4,4-difluoropiperidin-1-yl)quinoline?
The canonical SMILES for 6-[(1Z,3Z,5E)-2,4-difluoro-6-nitroocta-1,3,5,7-tetraenyl]-8-(4,4-difluoropiperidin-1-yl)quinoline is C=C/C(=C\C(F)=C\C(F)=C\c1cc(N2CCC(F)(F)CC2)c2ncccc2c1)[N+](=O)[O-].
What is the InChIKey of 6-[(1Z,3Z,5E)-2,4-difluoro-6-nitroocta-1,3,5,7-tetraenyl]-8-(4,4-difluoropiperidin-1-yl)quinoline?
The InChIKey is MZGJLUMJSZHBGX-CZYBRWCGSA-N. The full InChI is InChI=1S/C22H19F4N3O2/c1-2-19(29(30)31)14-18(24)13-17(23)11-15-10-16-4-3-7-27-21(16)20(12-15)28-8-5-22(25,26)6-9-28/h2-4,7,10-14H,1,5-6,8-9H2/b17-11-,18-13-,19-14+.
What are the key properties of 6-[(1Z,3Z,5E)-2,4-difluoro-6-nitroocta-1,3,5,7-tetraenyl]-8-(4,4-difluoropiperidin-1-yl)quinoline?
6-[(1Z,3Z,5E)-2,4-difluoro-6-nitroocta-1,3,5,7-tetraenyl]-8-(4,4-difluoropiperidin-1-yl)quinoline has a molecular weight of 433.41 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1Z,3Z,5E)-2,4-difluoro-6-nitroocta-1,3,5,7-tetraenyl]-8-(4,4-difluoropiperidin-1-yl)quinoline is sourced from PubChem (CID 177282887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).