(E)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide

C28H21N3O2 — CID 46546294

About (E)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide

(E)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide (PubChem CID 46546294) has the molecular formula C28H21N3O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is (E)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
• PubChem CID: 46546294
• Molecular Formula: C28H21N3O2
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.16
• IUPAC Name: (E)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(OCc2ccccn2)cc1)Nc1cccc(C#Cc2ccccn2)c1
• InChI: InChI=1S/C28H21N3O2/c32-28(31-25-9-5-6-23(20-25)10-14-24-7-1-3-18-29-24)17-13-22-11-15-27(16-12-22)33-21-26-8-2-4-19-30-26/h1-9,11-13,15-20H,21H2,(H,31,32)/b17-13+
• InChIKey: FKCLIAJNFDXZJS-GHRIWEEISA-N
• XLogP: 5.11
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	5.11
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)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide (CID 46546294) is (E)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(OCc2ccccn2)cc1)Nc1cccc(C#Cc2ccccn2)c1.

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

The InChIKey is FKCLIAJNFDXZJS-GHRIWEEISA-N. The full InChI is InChI=1S/C28H21N3O2/c32-28(31-25-9-5-6-23(20-25)10-14-24-7-1-3-18-29-24)17-13-22-11-15-27(16-12-22)33-21-26-8-2-4-19-30-26/h1-9,11-13,15-20H,21H2,(H,31,32)/b17-13+.

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

(E)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide has a molecular weight of 431.50 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 46546294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).