2-[4-[5-[3-aminopropyl-[3-[[(1Z,3E)-5-oxo-4-phenylmethoxypenta-1,3-dienyl]amino]propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate;(2E)-2-phenylmethoxypenta-2,4-dienal

C59H71N3O11 — CID 143738411

About 2-[4-[5-[3-aminopropyl-[3-[[(1Z,3E)-5-oxo-4-phenylmethoxypenta-1,3-dienyl]amino]propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate;(2E)-2-phenylmethoxypenta-2,4-dienal

2-[4-[5-[3-aminopropyl-[3-[[(1Z,3E)-5-oxo-4-phenylmethoxypenta-1,3-dienyl]amino]propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate;(2E)-2-phenylmethoxypenta-2,4-dienal (PubChem CID 143738411) has the molecular formula C59H71N3O11 and a molecular weight of 998.23 g/mol. Its IUPAC name is 2-[4-[5-[3-aminopropyl-[3-[[(1Z,3E)-5-oxo-4-phenylmethoxypenta-1,3-dienyl]amino]propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate;(2E)-2-phenylmethoxypenta-2,4-dienal.

Molecular Properties

• Compound Name: 2-[4-[5-[3-aminopropyl-[3-[[(1Z,3E)-5-oxo-4-phenylmethoxypenta-1,3-dienyl]amino]propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate;(2E)-2-phenylmethoxypenta-2,4-dienal
• PubChem CID: 143738411
• Molecular Formula: C59H71N3O11
• Molecular Weight: 998.23 g/mol
• Exact Mass: 997.51
• IUPAC Name: 2-[4-[5-[3-aminopropyl-[3-[[(1Z,3E)-5-oxo-4-phenylmethoxypenta-1,3-dienyl]amino]propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate;(2E)-2-phenylmethoxypenta-2,4-dienal
• SMILES: C=C(C)C(=O)OCCOc1ccc(C(C)(CCC(=O)N(CCCN)CCCN/C=C\C=C(/C=O)OCc2ccccc2)c2ccc(OCCOC(=O)C(=C)C)cc2)cc1.C=C/C=C(\C=O)OCc1ccccc1
• InChI: InChI=1S/C47H59N3O9.C12H12O2/c1-36(2)45(53)57-32-30-55-41-19-15-39(16-20-41)47(5,40-17-21-42(22-18-40)56-31-33-58-46(54)37(3)4)24-23-44(52)50(28-10-25-48)29-11-27-49-26-9-14-43(34-51)59-35-38-12-7-6-8-13-38;1-2-6-12(9-13)14-10-11-7-4-3-5-8-11/h6-9,12-22,26,34,49H,1,3,10-11,23-25,27-33,35,48H2,2,4-5H3;2-9H,1,10H2/b26-9-,43-14+;12-6+
• InChIKey: TWFNJFSNYIRRMP-KVKNDSNYSA-N
• XLogP: 9.21
• TPSA: 182.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.23
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-aminopropyl-[3-[[(1Z,3E)-5-oxo-4-phenylmethoxypenta-1,3-dienyl]amino]propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate;(2E)-2-phenylmethoxypenta-2,4-dienal?

The IUPAC name of 2-[4-[5-[3-aminopropyl-[3-[[(1Z,3E)-5-oxo-4-phenylmethoxypenta-1,3-dienyl]amino]propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate;(2E)-2-phenylmethoxypenta-2,4-dienal (CID 143738411) is 2-[4-[5-[3-aminopropyl-[3-[[(1Z,3E)-5-oxo-4-phenylmethoxypenta-1,3-dienyl]amino]propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate;(2E)-2-phenylmethoxypenta-2,4-dienal.

What is the SMILES notation for 2-[4-[5-[3-aminopropyl-[3-[[(1Z,3E)-5-oxo-4-phenylmethoxypenta-1,3-dienyl]amino]propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate;(2E)-2-phenylmethoxypenta-2,4-dienal?

The canonical SMILES for 2-[4-[5-[3-aminopropyl-[3-[[(1Z,3E)-5-oxo-4-phenylmethoxypenta-1,3-dienyl]amino]propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate;(2E)-2-phenylmethoxypenta-2,4-dienal is C=C(C)C(=O)OCCOc1ccc(C(C)(CCC(=O)N(CCCN)CCCN/C=C\C=C(/C=O)OCc2ccccc2)c2ccc(OCCOC(=O)C(=C)C)cc2)cc1.C=C/C=C(\C=O)OCc1ccccc1.

What is the InChIKey of 2-[4-[5-[3-aminopropyl-[3-[[(1Z,3E)-5-oxo-4-phenylmethoxypenta-1,3-dienyl]amino]propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate;(2E)-2-phenylmethoxypenta-2,4-dienal?

The InChIKey is TWFNJFSNYIRRMP-KVKNDSNYSA-N. The full InChI is InChI=1S/C47H59N3O9.C12H12O2/c1-36(2)45(53)57-32-30-55-41-19-15-39(16-20-41)47(5,40-17-21-42(22-18-40)56-31-33-58-46(54)37(3)4)24-23-44(52)50(28-10-25-48)29-11-27-49-26-9-14-43(34-51)59-35-38-12-7-6-8-13-38;1-2-6-12(9-13)14-10-11-7-4-3-5-8-11/h6-9,12-22,26,34,49H,1,3,10-11,23-25,27-33,35,48H2,2,4-5H3;2-9H,1,10H2/b26-9-,43-14+;12-6+.

What are the key properties of 2-[4-[5-[3-aminopropyl-[3-[[(1Z,3E)-5-oxo-4-phenylmethoxypenta-1,3-dienyl]amino]propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate;(2E)-2-phenylmethoxypenta-2,4-dienal?

2-[4-[5-[3-aminopropyl-[3-[[(1Z,3E)-5-oxo-4-phenylmethoxypenta-1,3-dienyl]amino]propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate;(2E)-2-phenylmethoxypenta-2,4-dienal has a molecular weight of 998.23 g/mol, XLogP of 9.21, 33 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[3-aminopropyl-[3-[[(1Z,3E)-5-oxo-4-phenylmethoxypenta-1,3-dienyl]amino]propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate;(2E)-2-phenylmethoxypenta-2,4-dienal is sourced from PubChem (CID 143738411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).