(E)-1-(3,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one

C16H15NO3 — CID 5468167

IUPAC(E)-1-(3,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cccnc2)cc1OC
InChIInChI=1S/C16H15NO3/c1-19-15-8-6-13(10-16(15)20-2)14(18)7-5-12-4-3-9-17-11-12/h3-11H,1-2H3/b7-5+
InChIKeyQHOMUNQVGOCTOP-FNORWQNLSA-N
MW269.30 g/mol
LogP2.99
Rot. Bonds5

About (E)-1-(3,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one

(E)-1-(3,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 5468167) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
PubChem CID5468167
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cccnc2)cc1OC
InChIInChI=1S/C16H15NO3/c1-19-15-8-6-13(10-16(15)20-2)14(18)7-5-12-4-3-9-17-11-12/h3-11H,1-2H3/b7-5+
InChIKeyQHOMUNQVGOCTOP-FNORWQNLSA-N
XLogP2.99
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one (CID 5468167) is (E)-1-(3,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cccnc2)cc1OC.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is QHOMUNQVGOCTOP-FNORWQNLSA-N. The full InChI is InChI=1S/C16H15NO3/c1-19-15-8-6-13(10-16(15)20-2)14(18)7-5-12-4-3-9-17-11-12/h3-11H,1-2H3/b7-5+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-(3,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 269.30 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 5468167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).