3-(3-ethylphenyl)-1-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)prop-2-en-1-one

C20H18N2O3 — CID 141325883

IUPAC3-(3-ethylphenyl)-1-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)prop-2-en-1-one
SMILESCCc1cccc(C=CC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])c1
InChIInChI=1S/C20H18N2O3/c1-3-15-7-6-8-16(13-15)11-12-19(23)20-14(2)21(24)17-9-4-5-10-18(17)22(20)25/h4-13H,3H2,1-2H3
InChIKeyIJCRFXARJWNRGX-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.87
Rot. Bonds4

About 3-(3-ethylphenyl)-1-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)prop-2-en-1-one

3-(3-ethylphenyl)-1-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)prop-2-en-1-one (PubChem CID 141325883) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 3-(3-ethylphenyl)-1-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-ethylphenyl)-1-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)prop-2-en-1-one
PubChem CID141325883
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name3-(3-ethylphenyl)-1-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)prop-2-en-1-one
SMILESCCc1cccc(C=CC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])c1
InChIInChI=1S/C20H18N2O3/c1-3-15-7-6-8-16(13-15)11-12-19(23)20-14(2)21(24)17-9-4-5-10-18(17)22(20)25/h4-13H,3H2,1-2H3
InChIKeyIJCRFXARJWNRGX-UHFFFAOYSA-N
XLogP2.87
TPSA70.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-ethylphenyl)but-3-en-2-one
CID 174630959
methyl (Z)-3-(3-ethylphenyl)prop-2-enoate
CID 97305033
(E)-3-(3-ethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824584
(2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoic acid
CID 22003641
1-(4-ethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 131632623
3-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 25468290
methyl (2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoate
CID 127264099
(E)-3-(3-ethylphenyl)-2-methylprop-2-enoic acid
CID 135263218
(E)-1-(2-methylphenyl)-3-[3-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 58692940
1-ethyl-4-[(E)-2-(3-methylphenyl)ethenyl]benzene
CID 102133829
(E)-3-(4-ethylphenyl)-1-naphthalen-2-ylprop-2-en-1-one
CID 19561296
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54975079

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylphenyl)-1-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)prop-2-en-1-one?
The IUPAC name of 3-(3-ethylphenyl)-1-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)prop-2-en-1-one (CID 141325883) is 3-(3-ethylphenyl)-1-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-ethylphenyl)-1-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)prop-2-en-1-one?
The canonical SMILES for 3-(3-ethylphenyl)-1-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)prop-2-en-1-one is CCc1cccc(C=CC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])c1.
What is the InChIKey of 3-(3-ethylphenyl)-1-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)prop-2-en-1-one?
The InChIKey is IJCRFXARJWNRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-3-15-7-6-8-16(13-15)11-12-19(23)20-14(2)21(24)17-9-4-5-10-18(17)22(20)25/h4-13H,3H2,1-2H3.
What are the key properties of 3-(3-ethylphenyl)-1-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)prop-2-en-1-one?
3-(3-ethylphenyl)-1-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)prop-2-en-1-one has a molecular weight of 334.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylphenyl)-1-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)prop-2-en-1-one is sourced from PubChem (CID 141325883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).