(3E)-3-[(E)-but-2-enylidene]-2-(4-methoxyphenyl)-6-methylquinolin-4-one

C21H19NO2 — CID 177441709

IUPAC(3E)-3-[(E)-but-2-enylidene]-2-(4-methoxyphenyl)-6-methylquinolin-4-one
SMILESC/C=C/C=C1/C(=O)c2cc(C)ccc2N=C1c1ccc(OC)cc1
InChIInChI=1S/C21H19NO2/c1-4-5-6-17-20(15-8-10-16(24-3)11-9-15)22-19-12-7-14(2)13-18(19)21(17)23/h4-13H,1-3H3/b5-4+,17-6+
InChIKeyNTJBZGYIEUVAOU-MYTPONEHSA-N
MW317.39 g/mol
LogP4.82
Rot. Bonds3

About (3E)-3-[(E)-but-2-enylidene]-2-(4-methoxyphenyl)-6-methylquinolin-4-one

(3E)-3-[(E)-but-2-enylidene]-2-(4-methoxyphenyl)-6-methylquinolin-4-one (PubChem CID 177441709) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is (3E)-3-[(E)-but-2-enylidene]-2-(4-methoxyphenyl)-6-methylquinolin-4-one.

Molecular Properties

Compound Name(3E)-3-[(E)-but-2-enylidene]-2-(4-methoxyphenyl)-6-methylquinolin-4-one
PubChem CID177441709
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Name(3E)-3-[(E)-but-2-enylidene]-2-(4-methoxyphenyl)-6-methylquinolin-4-one
SMILESC/C=C/C=C1/C(=O)c2cc(C)ccc2N=C1c1ccc(OC)cc1
InChIInChI=1S/C21H19NO2/c1-4-5-6-17-20(15-8-10-16(24-3)11-9-15)22-19-12-7-14(2)13-18(19)21(17)23/h4-13H,1-3H3/b5-4+,17-6+
InChIKeyNTJBZGYIEUVAOU-MYTPONEHSA-N
XLogP4.82
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.82
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

2-(4-methoxyphenyl)-5-methylindol-3-one
CID 163409631
(Z)-but-2-ene;1-methoxy-4-methylbenzene
CID 143799535
7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135471828
2-(4-methoxyphenyl)-7-methyl-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
CID 135425623
2-methoxy-6-methylfluoren-9-one
CID 169198654
1-(113C)methoxy-4-methylbenzene
CID 166176950
6-methoxypyrido[3,4-b]indol-1-one
CID 142042222
methane;1-methoxy-4-(4-methylphenyl)benzene
CID 159881054
2-(4-methoxyphenyl)-6-methylnaphthalene
CID 15099897
1-(4-methoxyphenyl)-N-[2-[(4-methoxyphenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine
CID 3076113
7-(4-methoxyphenyl)-3-phenylisoindol-1-one
CID 141211329
(7S)-10-methoxy-2-methyl-6,7-diphenyl-7H-benzo[d][1]benzazepine
CID 132566743

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(E)-but-2-enylidene]-2-(4-methoxyphenyl)-6-methylquinolin-4-one?
The IUPAC name of (3E)-3-[(E)-but-2-enylidene]-2-(4-methoxyphenyl)-6-methylquinolin-4-one (CID 177441709) is (3E)-3-[(E)-but-2-enylidene]-2-(4-methoxyphenyl)-6-methylquinolin-4-one.
What is the SMILES notation for (3E)-3-[(E)-but-2-enylidene]-2-(4-methoxyphenyl)-6-methylquinolin-4-one?
The canonical SMILES for (3E)-3-[(E)-but-2-enylidene]-2-(4-methoxyphenyl)-6-methylquinolin-4-one is C/C=C/C=C1/C(=O)c2cc(C)ccc2N=C1c1ccc(OC)cc1.
What is the InChIKey of (3E)-3-[(E)-but-2-enylidene]-2-(4-methoxyphenyl)-6-methylquinolin-4-one?
The InChIKey is NTJBZGYIEUVAOU-MYTPONEHSA-N. The full InChI is InChI=1S/C21H19NO2/c1-4-5-6-17-20(15-8-10-16(24-3)11-9-15)22-19-12-7-14(2)13-18(19)21(17)23/h4-13H,1-3H3/b5-4+,17-6+.
What are the key properties of (3E)-3-[(E)-but-2-enylidene]-2-(4-methoxyphenyl)-6-methylquinolin-4-one?
(3E)-3-[(E)-but-2-enylidene]-2-(4-methoxyphenyl)-6-methylquinolin-4-one has a molecular weight of 317.39 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(E)-but-2-enylidene]-2-(4-methoxyphenyl)-6-methylquinolin-4-one is sourced from PubChem (CID 177441709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).