(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide

C25H21ClN2O3 — CID 55540272

About (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide (PubChem CID 55540272) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide
• PubChem CID: 55540272
• Molecular Formula: C25H21ClN2O3
• Molecular Weight: 432.91 g/mol
• Exact Mass: 432.12
• IUPAC Name: (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide
• SMILES: CCOc1cc(/C=C/C(=O)Nc2cccc(C#Cc3ccccn3)c2)cc(Cl)c1OC
• InChI: InChI=1S/C25H21ClN2O3/c1-3-31-23-17-19(16-22(26)25(23)30-2)11-13-24(29)28-21-9-6-7-18(15-21)10-12-20-8-4-5-14-27-20/h4-9,11,13-17H,3H2,1-2H3,(H,28,29)/b13-11+
• InChIKey: DXGMVBJHVVDOSQ-ACCUITESSA-N
• XLogP: 5.19
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.91
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide (CID 55540272) is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide is CCOc1cc(/C=C/C(=O)Nc2cccc(C#Cc3ccccn3)c2)cc(Cl)c1OC.

What is the InChIKey of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide?

The InChIKey is DXGMVBJHVVDOSQ-ACCUITESSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-3-31-23-17-19(16-22(26)25(23)30-2)11-13-24(29)28-21-9-6-7-18(15-21)10-12-20-8-4-5-14-27-20/h4-9,11,13-17H,3H2,1-2H3,(H,28,29)/b13-11+.

What are the key properties of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide?

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide has a molecular weight of 432.91 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide is sourced from PubChem (CID 55540272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).