1-(1-methylpyridin-1-ium-3-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

C18H20NO4+ — CID 123840314

IUPAC1-(1-methylpyridin-1-ium-3-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2ccc[n+](C)c2)c(OC)c1OC
InChIInChI=1S/C18H20NO4/c1-19-11-5-6-14(12-19)15(20)9-7-13-8-10-16(21-2)18(23-4)17(13)22-3/h5-12H,1-4H3/q+1
InChIKeyAHSWEODUAAJBGT-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.43
Rot. Bonds6

About 1-(1-methylpyridin-1-ium-3-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

1-(1-methylpyridin-1-ium-3-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 123840314) has the molecular formula C18H20NO4+ and a molecular weight of 314.36 g/mol. Its IUPAC name is 1-(1-methylpyridin-1-ium-3-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1-methylpyridin-1-ium-3-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
PubChem CID123840314
Molecular FormulaC18H20NO4+
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name1-(1-methylpyridin-1-ium-3-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2ccc[n+](C)c2)c(OC)c1OC
InChIInChI=1S/C18H20NO4/c1-19-11-5-6-14(12-19)15(20)9-7-13-8-10-16(21-2)18(23-4)17(13)22-3/h5-12H,1-4H3/q+1
InChIKeyAHSWEODUAAJBGT-UHFFFAOYSA-N
XLogP2.43
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
1-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 3317732
1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848600
4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112158
1-(3-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848649
1-(3-chlorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84855155
[4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 70015573
3-(4-methoxyphenyl)-1-(1-methylpyridin-1-ium-3-yl)prop-2-en-1-one iodide
CID 45048309
(E)-1-(4-piperidin-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 19560788
(E)-1-(1,3-benzodioxol-5-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 8858417
1-(2-hydroxy-3,4-dimethoxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 71440077
(E)-3-(4-chloro-2,3-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884858

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyridin-1-ium-3-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(1-methylpyridin-1-ium-3-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (CID 123840314) is 1-(1-methylpyridin-1-ium-3-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(1-methylpyridin-1-ium-3-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(1-methylpyridin-1-ium-3-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)c2ccc[n+](C)c2)c(OC)c1OC.
What is the InChIKey of 1-(1-methylpyridin-1-ium-3-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is AHSWEODUAAJBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20NO4/c1-19-11-5-6-14(12-19)15(20)9-7-13-8-10-16(21-2)18(23-4)17(13)22-3/h5-12H,1-4H3/q+1.
What are the key properties of 1-(1-methylpyridin-1-ium-3-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
1-(1-methylpyridin-1-ium-3-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 314.36 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyridin-1-ium-3-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 123840314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).