(E)-3-(4-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one

C19H16N2O4 — CID 14210320

IUPAC(E)-3-(4-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2c(C)n([O-])c3ccccc3[n+]2=O)cc1
InChIInChI=1S/C19H16N2O4/c1-13-19(21(24)17-6-4-3-5-16(17)20(13)23)18(22)12-9-14-7-10-15(25-2)11-8-14/h3-12H,1-2H3/b12-9+
InChIKeyHJSKOFCCDGEGKS-FMIVXFBMSA-N
MW336.35 g/mol
LogP3.11
Rot. Bonds4

About (E)-3-(4-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one

(E)-3-(4-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one (PubChem CID 14210320) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one
PubChem CID14210320
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(E)-3-(4-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2c(C)n([O-])c3ccccc3[n+]2=O)cc1
InChIInChI=1S/C19H16N2O4/c1-13-19(21(24)17-6-4-3-5-16(17)20(13)23)18(22)12-9-14-7-10-15(25-2)11-8-14/h3-12H,1-2H3/b12-9+
InChIKeyHJSKOFCCDGEGKS-FMIVXFBMSA-N
XLogP3.11
TPSA77.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (E)-3-(4-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one (CID 14210320) is (E)-3-(4-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2c(C)n([O-])c3ccccc3[n+]2=O)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one?
The InChIKey is HJSKOFCCDGEGKS-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-13-19(21(24)17-6-4-3-5-16(17)20(13)23)18(22)12-9-14-7-10-15(25-2)11-8-14/h3-12H,1-2H3/b12-9+.
What are the key properties of (E)-3-(4-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one?
(E)-3-(4-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one has a molecular weight of 336.35 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one is sourced from PubChem (CID 14210320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).