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

C21H19NO — CID 19557372

IUPAC(E)-1-(4-propan-2-ylphenyl)-3-quinolin-4-ylprop-2-en-1-one
SMILESCC(C)c1ccc(C(=O)/C=C/c2ccnc3ccccc23)cc1
InChIInChI=1S/C21H19NO/c1-15(2)16-7-9-18(10-8-16)21(23)12-11-17-13-14-22-20-6-4-3-5-19(17)20/h3-15H,1-2H3/b12-11+
InChIKeyICVGMGJYFDIENG-VAWYXSNFSA-N
MW301.39 g/mol
LogP5.25
Rot. Bonds4

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

(E)-1-(4-propan-2-ylphenyl)-3-quinolin-4-ylprop-2-en-1-one (PubChem CID 19557372) has the molecular formula C21H19NO and a molecular weight of 301.39 g/mol. Its IUPAC name is (E)-1-(4-propan-2-ylphenyl)-3-quinolin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-propan-2-ylphenyl)-3-quinolin-4-ylprop-2-en-1-one
PubChem CID19557372
Molecular FormulaC21H19NO
Molecular Weight301.39 g/mol
Exact Mass301.15
IUPAC Name(E)-1-(4-propan-2-ylphenyl)-3-quinolin-4-ylprop-2-en-1-one
SMILESCC(C)c1ccc(C(=O)/C=C/c2ccnc3ccccc23)cc1
InChIInChI=1S/C21H19NO/c1-15(2)16-7-9-18(10-8-16)21(23)12-11-17-13-14-22-20-6-4-3-5-19(17)20/h3-15H,1-2H3/b12-11+
InChIKeyICVGMGJYFDIENG-VAWYXSNFSA-N
XLogP5.25
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.39
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-difluorophenyl)-3-quinolin-4-ylprop-2-en-1-one
CID 71423090
(E)-1-(4-piperidin-1-ylphenyl)-3-quinolin-4-ylprop-2-en-1-one
CID 19560920
(E)-1-(4-imidazol-1-ylphenyl)-3-quinolin-4-ylprop-2-en-1-one
CID 19541207
(E)-3-(2-methylphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557241
(E)-1-(1-methylpyrazol-3-yl)-3-quinolin-4-ylprop-2-en-1-one
CID 19565455
(Z)-3-quinolin-4-yl-1-thiophen-2-ylprop-2-en-1-one
CID 18532509
4-(3-methylbuta-1,3-dienyl)quinoline
CID 123171644
1-(4-propan-2-ylphenyl)-2-quinolin-4-ylsulfanylethanone
CID 18790524
(E)-3-quinolin-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567619
(E)-3-quinolin-4-yl-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 10383167
(E)-1-(4-hydroxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6144622
4-hydroxy-6-methyl-3-[(Z)-3-quinolin-4-ylprop-2-enoyl]pyran-2-one
CID 136866903

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-propan-2-ylphenyl)-3-quinolin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-propan-2-ylphenyl)-3-quinolin-4-ylprop-2-en-1-one (CID 19557372) is (E)-1-(4-propan-2-ylphenyl)-3-quinolin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-propan-2-ylphenyl)-3-quinolin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-propan-2-ylphenyl)-3-quinolin-4-ylprop-2-en-1-one is CC(C)c1ccc(C(=O)/C=C/c2ccnc3ccccc23)cc1.
What is the InChIKey of (E)-1-(4-propan-2-ylphenyl)-3-quinolin-4-ylprop-2-en-1-one?
The InChIKey is ICVGMGJYFDIENG-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H19NO/c1-15(2)16-7-9-18(10-8-16)21(23)12-11-17-13-14-22-20-6-4-3-5-19(17)20/h3-15H,1-2H3/b12-11+.
What are the key properties of (E)-1-(4-propan-2-ylphenyl)-3-quinolin-4-ylprop-2-en-1-one?
(E)-1-(4-propan-2-ylphenyl)-3-quinolin-4-ylprop-2-en-1-one has a molecular weight of 301.39 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-propan-2-ylphenyl)-3-quinolin-4-ylprop-2-en-1-one is sourced from PubChem (CID 19557372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).