ethyl 2-[3-[3-[3,3-diphenylpropyl-[(E)-3-pyridin-4-ylprop-2-enoyl]amino]propyl]phenoxy]acetate

C36H38N2O4 — CID 59145338

About ethyl 2-[3-[3-[3,3-diphenylpropyl-[(E)-3-pyridin-4-ylprop-2-enoyl]amino]propyl]phenoxy]acetate

ethyl 2-[3-[3-[3,3-diphenylpropyl-[(E)-3-pyridin-4-ylprop-2-enoyl]amino]propyl]phenoxy]acetate (PubChem CID 59145338) has the molecular formula C36H38N2O4 and a molecular weight of 562.71 g/mol. Its IUPAC name is ethyl 2-[3-[3-[3,3-diphenylpropyl-[(E)-3-pyridin-4-ylprop-2-enoyl]amino]propyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[3-[3,3-diphenylpropyl-[(E)-3-pyridin-4-ylprop-2-enoyl]amino]propyl]phenoxy]acetate
• PubChem CID: 59145338
• Molecular Formula: C36H38N2O4
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.28
• IUPAC Name: ethyl 2-[3-[3-[3,3-diphenylpropyl-[(E)-3-pyridin-4-ylprop-2-enoyl]amino]propyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1cccc(CCCN(CCC(c2ccccc2)c2ccccc2)C(=O)/C=C/c2ccncc2)c1
• InChI: InChI=1S/C36H38N2O4/c1-2-41-36(40)28-42-33-17-9-11-30(27-33)12-10-25-38(35(39)19-18-29-20-23-37-24-21-29)26-22-34(31-13-5-3-6-14-31)32-15-7-4-8-16-32/h3-9,11,13-21,23-24,27,34H,2,10,12,22,25-26,28H2,1H3/b19-18+
• InChIKey: JLUSZFAXNACNHE-VHEBQXMUSA-N
• XLogP: 6.72
• TPSA: 68.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-[3,3-diphenylpropyl-[(E)-3-pyridin-4-ylprop-2-enoyl]amino]propyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[3-[3-[3,3-diphenylpropyl-[(E)-3-pyridin-4-ylprop-2-enoyl]amino]propyl]phenoxy]acetate (CID 59145338) is ethyl 2-[3-[3-[3,3-diphenylpropyl-[(E)-3-pyridin-4-ylprop-2-enoyl]amino]propyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[3-[3-[3,3-diphenylpropyl-[(E)-3-pyridin-4-ylprop-2-enoyl]amino]propyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[3-[3-[3,3-diphenylpropyl-[(E)-3-pyridin-4-ylprop-2-enoyl]amino]propyl]phenoxy]acetate is CCOC(=O)COc1cccc(CCCN(CCC(c2ccccc2)c2ccccc2)C(=O)/C=C/c2ccncc2)c1.

What is the InChIKey of ethyl 2-[3-[3-[3,3-diphenylpropyl-[(E)-3-pyridin-4-ylprop-2-enoyl]amino]propyl]phenoxy]acetate?

The InChIKey is JLUSZFAXNACNHE-VHEBQXMUSA-N. The full InChI is InChI=1S/C36H38N2O4/c1-2-41-36(40)28-42-33-17-9-11-30(27-33)12-10-25-38(35(39)19-18-29-20-23-37-24-21-29)26-22-34(31-13-5-3-6-14-31)32-15-7-4-8-16-32/h3-9,11,13-21,23-24,27,34H,2,10,12,22,25-26,28H2,1H3/b19-18+.

What are the key properties of ethyl 2-[3-[3-[3,3-diphenylpropyl-[(E)-3-pyridin-4-ylprop-2-enoyl]amino]propyl]phenoxy]acetate?

ethyl 2-[3-[3-[3,3-diphenylpropyl-[(E)-3-pyridin-4-ylprop-2-enoyl]amino]propyl]phenoxy]acetate has a molecular weight of 562.71 g/mol, XLogP of 6.72, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[3-[3,3-diphenylpropyl-[(E)-3-pyridin-4-ylprop-2-enoyl]amino]propyl]phenoxy]acetate is sourced from PubChem (CID 59145338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).