(E)-1-(3,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one

C16H15NO3 — CID 118491240

IUPAC(E)-1-(3,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
SMILESCOc1cc(OC)cc(C(=O)/C=C/c2cccnc2)c1
InChIInChI=1S/C16H15NO3/c1-19-14-8-13(9-15(10-14)20-2)16(18)6-5-12-4-3-7-17-11-12/h3-11H,1-2H3/b6-5+
InChIKeyISNNUNAKEIZADX-AATRIKPKSA-N
MW269.30 g/mol
LogP2.99
Rot. Bonds5

About (E)-1-(3,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one

(E)-1-(3,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 118491240) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (E)-1-(3,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
PubChem CID118491240
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(E)-1-(3,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
SMILESCOc1cc(OC)cc(C(=O)/C=C/c2cccnc2)c1
InChIInChI=1S/C16H15NO3/c1-19-14-8-13(9-15(10-14)20-2)16(18)6-5-12-4-3-7-17-11-12/h3-11H,1-2H3/b6-5+
InChIKeyISNNUNAKEIZADX-AATRIKPKSA-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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Related Compounds

4-[4-[(Dimethylamino)methyl]-3,5-Dimethoxy-Phenyl]-2-Methyl-2,7-Naphthyridin-1-One
CID 118796358
4-[2-(3,5-Dimethoxy-phenyl)-vinyl]-pyridine
CID 11957947
N'-[(E)-(2,4-dimethoxyphenyl)methylidene]pyridine-4-carbohydrazide
CID 9571166
7-Methoxy-3-phenyl-2-[(4-pyridylmethyl)thio]-4H-1-benzopyran-4-one
CID 11153057
7-Methoxy-3-phenyl-2-[(3-pyridylmethyl)thio]-4h-1-benzopyran-4-one
CID 11164739
(2E)-5-Methoxy-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1Hinden-1-one (11b)
CID 122172776
1-(2,4-Dimethoxyphenyl)-3-(3-pyridinyl)-2-propen-1-one
CID 5720628
(E)-1-(6-Methoxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 13615899
(4-Methoxyphenyl)-2-pyridinylmethanone
CID 80559
Dilmefone
CID 6445006
(2E)-5-Methoxy-2-(pyridin-2-ylmethylidene)-2,3-dihydro-1Hinden-1-one (11d)
CID 122172777
1-(2-Hydroxy-4-methoxyphenyl)-3-(2-pyridinyl)-1-propanone
CID 49869549

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(3,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one (CID 118491240) is (E)-1-(3,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(3,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one is COc1cc(OC)cc(C(=O)/C=C/c2cccnc2)c1.
What is the InChIKey of (E)-1-(3,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is ISNNUNAKEIZADX-AATRIKPKSA-N. The full InChI is InChI=1S/C16H15NO3/c1-19-14-8-13(9-15(10-14)20-2)16(18)6-5-12-4-3-7-17-11-12/h3-11H,1-2H3/b6-5+.
What are the key properties of (E)-1-(3,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-(3,5-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-(3,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 118491240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).