(E)-3-(4-propan-2-ylphenyl)-1-quinoxalin-2-ylprop-2-en-1-one

C20H18N2O — CID 59113326

IUPAC(E)-3-(4-propan-2-ylphenyl)-1-quinoxalin-2-ylprop-2-en-1-one
SMILESCC(C)c1ccc(/C=C/C(=O)c2cnc3ccccc3n2)cc1
InChIInChI=1S/C20H18N2O/c1-14(2)16-10-7-15(8-11-16)9-12-20(23)19-13-21-17-5-3-4-6-18(17)22-19/h3-14H,1-2H3/b12-9+
InChIKeyDTKCQIFRKJRCPR-FMIVXFBMSA-N
MW302.38 g/mol
LogP4.65
Rot. Bonds4

About (E)-3-(4-propan-2-ylphenyl)-1-quinoxalin-2-ylprop-2-en-1-one

(E)-3-(4-propan-2-ylphenyl)-1-quinoxalin-2-ylprop-2-en-1-one (PubChem CID 59113326) has the molecular formula C20H18N2O and a molecular weight of 302.38 g/mol. Its IUPAC name is (E)-3-(4-propan-2-ylphenyl)-1-quinoxalin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-propan-2-ylphenyl)-1-quinoxalin-2-ylprop-2-en-1-one
PubChem CID59113326
Molecular FormulaC20H18N2O
Molecular Weight302.38 g/mol
Exact Mass302.14
IUPAC Name(E)-3-(4-propan-2-ylphenyl)-1-quinoxalin-2-ylprop-2-en-1-one
SMILESCC(C)c1ccc(/C=C/C(=O)c2cnc3ccccc3n2)cc1
InChIInChI=1S/C20H18N2O/c1-14(2)16-10-7-15(8-11-16)9-12-20(23)19-13-21-17-5-3-4-6-18(17)22-19/h3-14H,1-2H3/b12-9+
InChIKeyDTKCQIFRKJRCPR-FMIVXFBMSA-N
XLogP4.65
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-1-quinoxalin-2-ylprop-2-en-1-one
CID 72520418
(E)-3-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylprop-2-en-1-one
CID 59113332
(Z)-1-naphthalen-2-yl-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 92908632
N-methyl-N-[(4-propan-2-ylphenyl)methyl]quinoxaline-2-carboxamide
CID 46546463
(E)-1-(4-hydroxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6144622
2-amino-1-quinoxalin-2-ylpropan-1-one
CID 84670100
(E)-3-(4-tert-butylphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557389
(E)-1-(4-tert-butylphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 39440500
(E)-3-phenyl-1-quinolin-2-ylprop-2-en-1-one
CID 23656826
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 960157
(E)-1-(4-propan-2-ylphenyl)-3-quinolin-4-ylprop-2-en-1-one
CID 19557372
(E)-1-(3-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 75359449

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-propan-2-ylphenyl)-1-quinoxalin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-propan-2-ylphenyl)-1-quinoxalin-2-ylprop-2-en-1-one (CID 59113326) is (E)-3-(4-propan-2-ylphenyl)-1-quinoxalin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-propan-2-ylphenyl)-1-quinoxalin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-propan-2-ylphenyl)-1-quinoxalin-2-ylprop-2-en-1-one is CC(C)c1ccc(/C=C/C(=O)c2cnc3ccccc3n2)cc1.
What is the InChIKey of (E)-3-(4-propan-2-ylphenyl)-1-quinoxalin-2-ylprop-2-en-1-one?
The InChIKey is DTKCQIFRKJRCPR-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H18N2O/c1-14(2)16-10-7-15(8-11-16)9-12-20(23)19-13-21-17-5-3-4-6-18(17)22-19/h3-14H,1-2H3/b12-9+.
What are the key properties of (E)-3-(4-propan-2-ylphenyl)-1-quinoxalin-2-ylprop-2-en-1-one?
(E)-3-(4-propan-2-ylphenyl)-1-quinoxalin-2-ylprop-2-en-1-one has a molecular weight of 302.38 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-propan-2-ylphenyl)-1-quinoxalin-2-ylprop-2-en-1-one is sourced from PubChem (CID 59113326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).