(Z)-4-[1-[2-(1-methylquinolin-1-ium-2-yl)phenyl]prop-2-enoxy]pent-3-en-2-one

C24H24NO2+ — CID 170031648

IUPAC(Z)-4-[1-[2-(1-methylquinolin-1-ium-2-yl)phenyl]prop-2-enoxy]pent-3-en-2-one
SMILESC=CC(O/C(C)=C\C(C)=O)c1ccccc1-c1ccc2ccccc2[n+]1C
InChIInChI=1S/C24H24NO2/c1-5-24(27-18(3)16-17(2)26)21-12-8-7-11-20(21)23-15-14-19-10-6-9-13-22(19)25(23)4/h5-16,24H,1H2,2-4H3/q+1/b18-16-
InChIKeyKSYZTMABCFGLCB-VLGSPTGOSA-N
MW358.46 g/mol
LogP5.07
Rot. Bonds6

About (Z)-4-[1-[2-(1-methylquinolin-1-ium-2-yl)phenyl]prop-2-enoxy]pent-3-en-2-one

(Z)-4-[1-[2-(1-methylquinolin-1-ium-2-yl)phenyl]prop-2-enoxy]pent-3-en-2-one (PubChem CID 170031648) has the molecular formula C24H24NO2+ and a molecular weight of 358.46 g/mol. Its IUPAC name is (Z)-4-[1-[2-(1-methylquinolin-1-ium-2-yl)phenyl]prop-2-enoxy]pent-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-[1-[2-(1-methylquinolin-1-ium-2-yl)phenyl]prop-2-enoxy]pent-3-en-2-one
PubChem CID170031648
Molecular FormulaC24H24NO2+
Molecular Weight358.46 g/mol
Exact Mass358.18
IUPAC Name(Z)-4-[1-[2-(1-methylquinolin-1-ium-2-yl)phenyl]prop-2-enoxy]pent-3-en-2-one
SMILESC=CC(O/C(C)=C\C(C)=O)c1ccccc1-c1ccc2ccccc2[n+]1C
InChIInChI=1S/C24H24NO2/c1-5-24(27-18(3)16-17(2)26)21-12-8-7-11-20(21)23-15-14-19-10-6-9-13-22(19)25(23)4/h5-16,24H,1H2,2-4H3/q+1/b18-16-
InChIKeyKSYZTMABCFGLCB-VLGSPTGOSA-N
XLogP5.07
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.46
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[1-[2-(1-methylquinolin-1-ium-2-yl)phenyl]prop-2-enoxy]pent-3-en-2-one?
The IUPAC name of (Z)-4-[1-[2-(1-methylquinolin-1-ium-2-yl)phenyl]prop-2-enoxy]pent-3-en-2-one (CID 170031648) is (Z)-4-[1-[2-(1-methylquinolin-1-ium-2-yl)phenyl]prop-2-enoxy]pent-3-en-2-one.
What is the SMILES notation for (Z)-4-[1-[2-(1-methylquinolin-1-ium-2-yl)phenyl]prop-2-enoxy]pent-3-en-2-one?
The canonical SMILES for (Z)-4-[1-[2-(1-methylquinolin-1-ium-2-yl)phenyl]prop-2-enoxy]pent-3-en-2-one is C=CC(O/C(C)=C\C(C)=O)c1ccccc1-c1ccc2ccccc2[n+]1C.
What is the InChIKey of (Z)-4-[1-[2-(1-methylquinolin-1-ium-2-yl)phenyl]prop-2-enoxy]pent-3-en-2-one?
The InChIKey is KSYZTMABCFGLCB-VLGSPTGOSA-N. The full InChI is InChI=1S/C24H24NO2/c1-5-24(27-18(3)16-17(2)26)21-12-8-7-11-20(21)23-15-14-19-10-6-9-13-22(19)25(23)4/h5-16,24H,1H2,2-4H3/q+1/b18-16-.
What are the key properties of (Z)-4-[1-[2-(1-methylquinolin-1-ium-2-yl)phenyl]prop-2-enoxy]pent-3-en-2-one?
(Z)-4-[1-[2-(1-methylquinolin-1-ium-2-yl)phenyl]prop-2-enoxy]pent-3-en-2-one has a molecular weight of 358.46 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[1-[2-(1-methylquinolin-1-ium-2-yl)phenyl]prop-2-enoxy]pent-3-en-2-one is sourced from PubChem (CID 170031648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).