(E)-3-quinolin-4-yl-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

C21H19NO4 — CID 10383167

IUPAC(E)-3-quinolin-4-yl-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(C(=O)/C=C/c2ccnc3ccccc23)c(OC)c1
InChIInChI=1S/C21H19NO4/c1-24-15-12-19(25-2)21(20(13-15)26-3)18(23)9-8-14-10-11-22-17-7-5-4-6-16(14)17/h4-13H,1-3H3/b9-8+
InChIKeyIYIZDPPUIOYKHY-CMDGGOBGSA-N
MW349.39 g/mol
LogP4.16
Rot. Bonds6

About (E)-3-quinolin-4-yl-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

(E)-3-quinolin-4-yl-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 10383167) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is (E)-3-quinolin-4-yl-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-quinolin-4-yl-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
PubChem CID10383167
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name(E)-3-quinolin-4-yl-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(C(=O)/C=C/c2ccnc3ccccc23)c(OC)c1
InChIInChI=1S/C21H19NO4/c1-24-15-12-19(25-2)21(20(13-15)26-3)18(23)9-8-14-10-11-22-17-7-5-4-6-16(14)17/h4-13H,1-3H3/b9-8+
InChIKeyIYIZDPPUIOYKHY-CMDGGOBGSA-N
XLogP4.16
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-fluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 127043928
4-hydroxy-6-methyl-3-[(Z)-3-quinolin-4-ylprop-2-enoyl]pyran-2-one
CID 136866903
(E)-3-(2,6-dimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 16754161
(E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5378566
(E)-1-(1-methylpyrazol-3-yl)-3-quinolin-4-ylprop-2-en-1-one
CID 19565455
(E)-1-(4-propan-2-ylphenyl)-3-quinolin-4-ylprop-2-en-1-one
CID 19557372
1-(3,4-difluorophenyl)-3-quinolin-4-ylprop-2-en-1-one
CID 71423090
(Z)-3-quinolin-4-yl-1-thiophen-2-ylprop-2-en-1-one
CID 18532509
(E)-1-pyridin-2-yl-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 57498470
ethane;3-methoxy-4-[(E)-2-quinolin-4-ylethenyl]aniline
CID 177342284
4-(3-methylbuta-1,3-dienyl)quinoline
CID 123171644
3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
CID 10405090

Frequently Asked Questions

What is the IUPAC name of (E)-3-quinolin-4-yl-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-quinolin-4-yl-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (CID 10383167) is (E)-3-quinolin-4-yl-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-quinolin-4-yl-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-quinolin-4-yl-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is COc1cc(OC)c(C(=O)/C=C/c2ccnc3ccccc23)c(OC)c1.
What is the InChIKey of (E)-3-quinolin-4-yl-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is IYIZDPPUIOYKHY-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H19NO4/c1-24-15-12-19(25-2)21(20(13-15)26-3)18(23)9-8-14-10-11-22-17-7-5-4-6-16(14)17/h4-13H,1-3H3/b9-8+.
What are the key properties of (E)-3-quinolin-4-yl-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-quinolin-4-yl-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 349.39 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-quinolin-4-yl-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 10383167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).