[2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-[[(Z)-2-isocyano-3-[4-[methyl-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]amino]phenyl]prop-2-enoyl]oxymethyl]butyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate

C55H64N6O10 — CID 158215775

About [2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-[[(Z)-2-isocyano-3-[4-[methyl-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]amino]phenyl]prop-2-enoyl]oxymethyl]butyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate

[2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-[[(Z)-2-isocyano-3-[4-[methyl-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]amino]phenyl]prop-2-enoyl]oxymethyl]butyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate (PubChem CID 158215775) has the molecular formula C55H64N6O10 and a molecular weight of 969.15 g/mol. Its IUPAC name is [2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-[[(Z)-2-isocyano-3-[4-[methyl-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]amino]phenyl]prop-2-enoyl]oxymethyl]butyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-[[(Z)-2-isocyano-3-[4-[methyl-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]amino]phenyl]prop-2-enoyl]oxymethyl]butyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
• PubChem CID: 158215775
• Molecular Formula: C55H64N6O10
• Molecular Weight: 969.15 g/mol
• Exact Mass: 968.47
• IUPAC Name: [2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-[[(Z)-2-isocyano-3-[4-[methyl-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]amino]phenyl]prop-2-enoyl]oxymethyl]butyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
• SMILES: [C-]#[N+]/C(=C\c1ccc(N(C)CCOC(=O)CCCOC(=O)C(=C)C)cc1)C(=O)OCC(CC)(COC(=O)/C(=C/c1ccc(N(CC)CC)cc1)[N+]#[C-])COC(=O)/C(C#N)=C/c1ccc(N(CC)CC)cc1
• InChI: InChI=1S/C55H64N6O10/c1-11-55(37-69-52(64)44(36-56)33-41-20-26-46(27-21-41)60(12-2)13-3,39-71-54(66)49(58-9)35-43-22-28-47(29-23-43)61(14-4)15-5)38-70-53(65)48(57-8)34-42-18-24-45(25-19-42)59(10)30-32-67-50(62)17-16-31-68-51(63)40(6)7/h18-29,33-35H,6,11-17,30-32,37-39H2,1-5,7,10H3/b44-33+,48-34-,49-35-
• InChIKey: FDJNWPWPWOBBCZ-IMBCQCSLSA-N
• XLogP: 9.11
• TPSA: 173.73 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.15
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-[[(Z)-2-isocyano-3-[4-[methyl-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]amino]phenyl]prop-2-enoyl]oxymethyl]butyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?

The IUPAC name of [2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-[[(Z)-2-isocyano-3-[4-[methyl-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]amino]phenyl]prop-2-enoyl]oxymethyl]butyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate (CID 158215775) is [2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-[[(Z)-2-isocyano-3-[4-[methyl-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]amino]phenyl]prop-2-enoyl]oxymethyl]butyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate.

What is the SMILES notation for [2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-[[(Z)-2-isocyano-3-[4-[methyl-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]amino]phenyl]prop-2-enoyl]oxymethyl]butyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?

The canonical SMILES for [2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-[[(Z)-2-isocyano-3-[4-[methyl-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]amino]phenyl]prop-2-enoyl]oxymethyl]butyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate is [C-]#[N+]/C(=C\c1ccc(N(C)CCOC(=O)CCCOC(=O)C(=C)C)cc1)C(=O)OCC(CC)(COC(=O)/C(=C/c1ccc(N(CC)CC)cc1)[N+]#[C-])COC(=O)/C(C#N)=C/c1ccc(N(CC)CC)cc1.

What is the InChIKey of [2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-[[(Z)-2-isocyano-3-[4-[methyl-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]amino]phenyl]prop-2-enoyl]oxymethyl]butyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?

The InChIKey is FDJNWPWPWOBBCZ-IMBCQCSLSA-N. The full InChI is InChI=1S/C55H64N6O10/c1-11-55(37-69-52(64)44(36-56)33-41-20-26-46(27-21-41)60(12-2)13-3,39-71-54(66)49(58-9)35-43-22-28-47(29-23-43)61(14-4)15-5)38-70-53(65)48(57-8)34-42-18-24-45(25-19-42)59(10)30-32-67-50(62)17-16-31-68-51(63)40(6)7/h18-29,33-35H,6,11-17,30-32,37-39H2,1-5,7,10H3/b44-33+,48-34-,49-35-.

What are the key properties of [2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-[[(Z)-2-isocyano-3-[4-[methyl-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]amino]phenyl]prop-2-enoyl]oxymethyl]butyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?

[2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-[[(Z)-2-isocyano-3-[4-[methyl-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]amino]phenyl]prop-2-enoyl]oxymethyl]butyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate has a molecular weight of 969.15 g/mol, XLogP of 9.11, 28 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-[[(Z)-2-isocyano-3-[4-[methyl-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]amino]phenyl]prop-2-enoyl]oxymethyl]butyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 158215775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).