(E)-3-(3-ethoxy-4,5-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one

C18H19NO4 — CID 144953608

IUPAC(E)-3-(3-ethoxy-4,5-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OC
InChIInChI=1S/C18H19NO4/c1-4-23-17-12-13(11-16(21-2)18(17)22-3)5-6-15(20)14-7-9-19-10-8-14/h5-12H,4H2,1-3H3/b6-5+
InChIKeyFJWPTBSBOVWCSS-AATRIKPKSA-N
MW313.35 g/mol
LogP3.39
Rot. Bonds7

About (E)-3-(3-ethoxy-4,5-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one

(E)-3-(3-ethoxy-4,5-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one (PubChem CID 144953608) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (E)-3-(3-ethoxy-4,5-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-ethoxy-4,5-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
PubChem CID144953608
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(E)-3-(3-ethoxy-4,5-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OC
InChIInChI=1S/C18H19NO4/c1-4-23-17-12-13(11-16(21-2)18(17)22-3)5-6-15(20)14-7-9-19-10-8-14/h5-12H,4H2,1-3H3/b6-5+
InChIKeyFJWPTBSBOVWCSS-AATRIKPKSA-N
XLogP3.39
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethoxy-4,5-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(3-ethoxy-4,5-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one (CID 144953608) is (E)-3-(3-ethoxy-4,5-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-ethoxy-4,5-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3-ethoxy-4,5-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one is CCOc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OC.
What is the InChIKey of (E)-3-(3-ethoxy-4,5-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one?
The InChIKey is FJWPTBSBOVWCSS-AATRIKPKSA-N. The full InChI is InChI=1S/C18H19NO4/c1-4-23-17-12-13(11-16(21-2)18(17)22-3)5-6-15(20)14-7-9-19-10-8-14/h5-12H,4H2,1-3H3/b6-5+.
What are the key properties of (E)-3-(3-ethoxy-4,5-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one?
(E)-3-(3-ethoxy-4,5-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one has a molecular weight of 313.35 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-ethoxy-4,5-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 144953608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).