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

C17H17NO4 — CID 57498470

IUPAC(E)-1-pyridin-2-yl-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(/C=C/C(=O)c2ccccn2)c(OC)c1
InChIInChI=1S/C17H17NO4/c1-20-12-10-16(21-2)13(17(11-12)22-3)7-8-15(19)14-6-4-5-9-18-14/h4-11H,1-3H3/b8-7+
InChIKeyQELSXYKODNKBKG-BQYQJAHWSA-N
MW299.33 g/mol
LogP3.00
Rot. Bonds6

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

(E)-1-pyridin-2-yl-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 57498470) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (E)-1-pyridin-2-yl-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-pyridin-2-yl-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
PubChem CID57498470
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(E)-1-pyridin-2-yl-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(/C=C/C(=O)c2ccccn2)c(OC)c1
InChIInChI=1S/C17H17NO4/c1-20-12-10-16(21-2)13(17(11-12)22-3)7-8-15(19)14-6-4-5-9-18-14/h4-11H,1-3H3/b8-7+
InChIKeyQELSXYKODNKBKG-BQYQJAHWSA-N
XLogP3.00
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.00
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)-1-(2-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 6080180
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 82185234
(E)-3-(2,6-dimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 16754161
1-(2,4-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 69051242
1-(4-hydroxy-3-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 85300913
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 11046554
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 70696711
(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 155805094
(E)-3-quinolin-4-yl-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 10383167
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 82185212
tert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate
CID 42640185
(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(2-methylphenyl)prop-2-en-1-one
CID 54583718

Frequently Asked Questions

What is the IUPAC name of (E)-1-pyridin-2-yl-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-pyridin-2-yl-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (CID 57498470) is (E)-1-pyridin-2-yl-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-pyridin-2-yl-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-pyridin-2-yl-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is COc1cc(OC)c(/C=C/C(=O)c2ccccn2)c(OC)c1.
What is the InChIKey of (E)-1-pyridin-2-yl-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is QELSXYKODNKBKG-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H17NO4/c1-20-12-10-16(21-2)13(17(11-12)22-3)7-8-15(19)14-6-4-5-9-18-14/h4-11H,1-3H3/b8-7+.
What are the key properties of (E)-1-pyridin-2-yl-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-pyridin-2-yl-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 299.33 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-pyridin-2-yl-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 57498470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).