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

C17H17NO4 — CID 19553304

IUPAC(E)-1-pyridin-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccnc2)c(OC)c1OC
InChIInChI=1S/C17H17NO4/c1-20-15-9-7-12(16(21-2)17(15)22-3)6-8-14(19)13-5-4-10-18-11-13/h4-11H,1-3H3/b8-6+
InChIKeyBJLXVSGXKPEVHK-SOFGYWHQSA-N
MW299.33 g/mol
LogP3.00
Rot. Bonds6

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

(E)-1-pyridin-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 19553304) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (E)-1-pyridin-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-pyridin-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
PubChem CID19553304
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(E)-1-pyridin-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccnc2)c(OC)c1OC
InChIInChI=1S/C17H17NO4/c1-20-15-9-7-12(16(21-2)17(15)22-3)6-8-14(19)13-5-4-10-18-11-13/h4-11H,1-3H3/b8-6+
InChIKeyBJLXVSGXKPEVHK-SOFGYWHQSA-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

4-[4-[(Dimethylamino)methyl]-3,5-Dimethoxy-Phenyl]-2-Methyl-2,7-Naphthyridin-1-One
CID 118796358
N'-[(E)-(3,4,5-trimethoxyphenyl)methylidene]pyridine-4-carbohydrazide
CID 6321940
1-(2,4-Dimethoxyphenyl)-3-(3-pyridinyl)-2-propen-1-one
CID 5720628
Dilmefone
CID 6445006
(E)-N-pyridin-3-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 797814
2,4,5-trimethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 837993
[2-(3,4-Dimethoxyphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2106027
[2-Oxo-2-(3,4,5-trimethoxyphenyl)ethyl] pyridine-4-carboxylate
CID 2362683
N-(2,6-dimethoxybenzyl)-N-methyl-4-(trifluoromethyl)nicotinamide
CID 2727328
1-(3,4-Dimethoxyphenyl)-3-(3-pyridinyl)-2-propen-1-one
CID 5468167
3-Benzo(1,3)dioxol-5-YL-1-pyridin-3-YL-propenone
CID 5717399
3-(3,4-Dimethoxyphenyl)-1-(3-pyridinyl)-2-propen-1-one
CID 5717404

Frequently Asked Questions

What is the IUPAC name of (E)-1-pyridin-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-pyridin-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (CID 19553304) is (E)-1-pyridin-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-pyridin-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-pyridin-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccnc2)c(OC)c1OC.
What is the InChIKey of (E)-1-pyridin-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is BJLXVSGXKPEVHK-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H17NO4/c1-20-15-9-7-12(16(21-2)17(15)22-3)6-8-14(19)13-5-4-10-18-11-13/h4-11H,1-3H3/b8-6+.
What are the key properties of (E)-1-pyridin-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-pyridin-3-yl-3-(2,3,4-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-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19553304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).