(E)-1-pyridin-4-yl-3-(3,4,5-triethoxyphenyl)prop-2-en-1-one

C20H23NO4 — CID 144953614

IUPAC(E)-1-pyridin-4-yl-3-(3,4,5-triethoxyphenyl)prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2ccncc2)cc(OCC)c1OCC
InChIInChI=1S/C20H23NO4/c1-4-23-18-13-15(14-19(24-5-2)20(18)25-6-3)7-8-17(22)16-9-11-21-12-10-16/h7-14H,4-6H2,1-3H3/b8-7+
InChIKeyFTGTZPWFFDGBNS-BQYQJAHWSA-N
MW341.41 g/mol
LogP4.17
Rot. Bonds9

About (E)-1-pyridin-4-yl-3-(3,4,5-triethoxyphenyl)prop-2-en-1-one

(E)-1-pyridin-4-yl-3-(3,4,5-triethoxyphenyl)prop-2-en-1-one (PubChem CID 144953614) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (E)-1-pyridin-4-yl-3-(3,4,5-triethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-pyridin-4-yl-3-(3,4,5-triethoxyphenyl)prop-2-en-1-one
PubChem CID144953614
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(E)-1-pyridin-4-yl-3-(3,4,5-triethoxyphenyl)prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2ccncc2)cc(OCC)c1OCC
InChIInChI=1S/C20H23NO4/c1-4-23-18-13-15(14-19(24-5-2)20(18)25-6-3)7-8-17(22)16-9-11-21-12-10-16/h7-14H,4-6H2,1-3H3/b8-7+
InChIKeyFTGTZPWFFDGBNS-BQYQJAHWSA-N
XLogP4.17
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-pyridin-4-yl-3-(3,4,5-triethoxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-pyridin-4-yl-3-(3,4,5-triethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-pyridin-4-yl-3-(3,4,5-triethoxyphenyl)prop-2-en-1-one (CID 144953614) is (E)-1-pyridin-4-yl-3-(3,4,5-triethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-pyridin-4-yl-3-(3,4,5-triethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-pyridin-4-yl-3-(3,4,5-triethoxyphenyl)prop-2-en-1-one is CCOc1cc(/C=C/C(=O)c2ccncc2)cc(OCC)c1OCC.
What is the InChIKey of (E)-1-pyridin-4-yl-3-(3,4,5-triethoxyphenyl)prop-2-en-1-one?
The InChIKey is FTGTZPWFFDGBNS-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H23NO4/c1-4-23-18-13-15(14-19(24-5-2)20(18)25-6-3)7-8-17(22)16-9-11-21-12-10-16/h7-14H,4-6H2,1-3H3/b8-7+.
What are the key properties of (E)-1-pyridin-4-yl-3-(3,4,5-triethoxyphenyl)prop-2-en-1-one?
(E)-1-pyridin-4-yl-3-(3,4,5-triethoxyphenyl)prop-2-en-1-one has a molecular weight of 341.41 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-pyridin-4-yl-3-(3,4,5-triethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 144953614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).