(Z)-2-isoquinolin-2-ium-2-yl-3-oxo-1,3-diphenylprop-1-en-1-olate

C24H17NO2 — CID 6915850

IUPAC(Z)-2-isoquinolin-2-ium-2-yl-3-oxo-1,3-diphenylprop-1-en-1-olate
SMILESO=C(/C(=C(/[O-])c1ccccc1)[n+]1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C24H17NO2/c26-23(19-10-3-1-4-11-19)22(24(27)20-12-5-2-6-13-20)25-16-15-18-9-7-8-14-21(18)17-25/h1-17H
InChIKeyQXQFLINFPGWSIH-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.70
Rot. Bonds4

About (Z)-2-isoquinolin-2-ium-2-yl-3-oxo-1,3-diphenylprop-1-en-1-olate

(Z)-2-isoquinolin-2-ium-2-yl-3-oxo-1,3-diphenylprop-1-en-1-olate (PubChem CID 6915850) has the molecular formula C24H17NO2 and a molecular weight of 351.41 g/mol. Its IUPAC name is (Z)-2-isoquinolin-2-ium-2-yl-3-oxo-1,3-diphenylprop-1-en-1-olate.

Molecular Properties

Compound Name(Z)-2-isoquinolin-2-ium-2-yl-3-oxo-1,3-diphenylprop-1-en-1-olate
PubChem CID6915850
Molecular FormulaC24H17NO2
Molecular Weight351.41 g/mol
Exact Mass351.13
IUPAC Name(Z)-2-isoquinolin-2-ium-2-yl-3-oxo-1,3-diphenylprop-1-en-1-olate
SMILESO=C(/C(=C(/[O-])c1ccccc1)[n+]1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C24H17NO2/c26-23(19-10-3-1-4-11-19)22(24(27)20-12-5-2-6-13-20)25-16-15-18-9-7-8-14-21(18)17-25/h1-17H
InChIKeyQXQFLINFPGWSIH-UHFFFAOYSA-N
XLogP3.70
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (Z)-2-isoquinolin-2-ium-2-yl-3-oxo-1,3-diphenylprop-1-en-1-olate with MolForge

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Related Compounds

2-isoquinolin-2-ium-2-yl-3-(4-nitrophenyl)-3-oxo-1-phenylprop-1-en-1-olate
CID 5074849
(Z)-2-hydroxy-3-oxo-1,3-diphenylprop-1-en-1-olate
CID 101387186
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
(E)-1,2-diphenylethene-1,2-diolate
CID 14292352
N,N-dimethylisoquinolin-2-ium-2-carboxamide perchlorate
CID 14272320
2-isoquinolin-2-ium-2-yl-1,3-diphenylpropane-1,3-dione
CID 7119580
copper tribenzoate
CID 158096746

Frequently Asked Questions

What is the IUPAC name of (Z)-2-isoquinolin-2-ium-2-yl-3-oxo-1,3-diphenylprop-1-en-1-olate?
The IUPAC name of (Z)-2-isoquinolin-2-ium-2-yl-3-oxo-1,3-diphenylprop-1-en-1-olate (CID 6915850) is (Z)-2-isoquinolin-2-ium-2-yl-3-oxo-1,3-diphenylprop-1-en-1-olate.
What is the SMILES notation for (Z)-2-isoquinolin-2-ium-2-yl-3-oxo-1,3-diphenylprop-1-en-1-olate?
The canonical SMILES for (Z)-2-isoquinolin-2-ium-2-yl-3-oxo-1,3-diphenylprop-1-en-1-olate is O=C(/C(=C(/[O-])c1ccccc1)[n+]1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of (Z)-2-isoquinolin-2-ium-2-yl-3-oxo-1,3-diphenylprop-1-en-1-olate?
The InChIKey is QXQFLINFPGWSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO2/c26-23(19-10-3-1-4-11-19)22(24(27)20-12-5-2-6-13-20)25-16-15-18-9-7-8-14-21(18)17-25/h1-17H.
What are the key properties of (Z)-2-isoquinolin-2-ium-2-yl-3-oxo-1,3-diphenylprop-1-en-1-olate?
(Z)-2-isoquinolin-2-ium-2-yl-3-oxo-1,3-diphenylprop-1-en-1-olate has a molecular weight of 351.41 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-isoquinolin-2-ium-2-yl-3-oxo-1,3-diphenylprop-1-en-1-olate is sourced from PubChem (CID 6915850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).