ethyl (E)-2-cyano-3-[4-[2-[3-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]-5-[2-[4-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]cyclohexyl]ethyl-ethylamino]phenyl]prop-2-enoate

C54H66N6O6 — CID 123969468

About ethyl (E)-2-cyano-3-[4-[2-[3-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]-5-[2-[4-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]cyclohexyl]ethyl-ethylamino]phenyl]prop-2-enoate

ethyl (E)-2-cyano-3-[4-[2-[3-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]-5-[2-[4-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]cyclohexyl]ethyl-ethylamino]phenyl]prop-2-enoate (PubChem CID 123969468) has the molecular formula C54H66N6O6 and a molecular weight of 895.16 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[4-[2-[3-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]-5-[2-[4-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]cyclohexyl]ethyl-ethylamino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-2-cyano-3-[4-[2-[3-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]-5-[2-[4-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]cyclohexyl]ethyl-ethylamino]phenyl]prop-2-enoate
• PubChem CID: 123969468
• Molecular Formula: C54H66N6O6
• Molecular Weight: 895.16 g/mol
• Exact Mass: 894.50
• IUPAC Name: ethyl (E)-2-cyano-3-[4-[2-[3-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]-5-[2-[4-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]cyclohexyl]ethyl-ethylamino]phenyl]prop-2-enoate
• SMILES: [C-]#[N+]/C(=C\c1ccc(N(CC)CCC2CC(CCN(CC)c3ccc(/C=C(\C#N)C(=O)OCC)cc3)CC(CCN(CC)c3ccc(/C=C(\C#N)C(=O)OCC)cc3)C2)cc1)C(=O)OCC
• InChI: InChI=1S/C54H66N6O6/c1-8-58(48-20-14-40(15-21-48)35-46(38-55)52(61)64-11-4)29-26-43-32-44(27-30-59(9-2)49-22-16-41(17-23-49)36-47(39-56)53(62)65-12-5)34-45(33-43)28-31-60(10-3)50-24-18-42(19-25-50)37-51(57-7)54(63)66-13-6/h14-25,35-37,43-45H,8-13,26-34H2,1-6H3/b46-35+,47-36+,51-37-
• InChIKey: CLBDPCSCSUWDFS-SEJDVZHASA-N
• XLogP: 10.53
• TPSA: 140.56 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.16
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[4-[2-[3-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]-5-[2-[4-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]cyclohexyl]ethyl-ethylamino]phenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-2-cyano-3-[4-[2-[3-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]-5-[2-[4-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]cyclohexyl]ethyl-ethylamino]phenyl]prop-2-enoate (CID 123969468) is ethyl (E)-2-cyano-3-[4-[2-[3-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]-5-[2-[4-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]cyclohexyl]ethyl-ethylamino]phenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-2-cyano-3-[4-[2-[3-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]-5-[2-[4-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]cyclohexyl]ethyl-ethylamino]phenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-2-cyano-3-[4-[2-[3-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]-5-[2-[4-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]cyclohexyl]ethyl-ethylamino]phenyl]prop-2-enoate is [C-]#[N+]/C(=C\c1ccc(N(CC)CCC2CC(CCN(CC)c3ccc(/C=C(\C#N)C(=O)OCC)cc3)CC(CCN(CC)c3ccc(/C=C(\C#N)C(=O)OCC)cc3)C2)cc1)C(=O)OCC.

What is the InChIKey of ethyl (E)-2-cyano-3-[4-[2-[3-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]-5-[2-[4-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]cyclohexyl]ethyl-ethylamino]phenyl]prop-2-enoate?

The InChIKey is CLBDPCSCSUWDFS-SEJDVZHASA-N. The full InChI is InChI=1S/C54H66N6O6/c1-8-58(48-20-14-40(15-21-48)35-46(38-55)52(61)64-11-4)29-26-43-32-44(27-30-59(9-2)49-22-16-41(17-23-49)36-47(39-56)53(62)65-12-5)34-45(33-43)28-31-60(10-3)50-24-18-42(19-25-50)37-51(57-7)54(63)66-13-6/h14-25,35-37,43-45H,8-13,26-34H2,1-6H3/b46-35+,47-36+,51-37-.

What are the key properties of ethyl (E)-2-cyano-3-[4-[2-[3-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]-5-[2-[4-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]cyclohexyl]ethyl-ethylamino]phenyl]prop-2-enoate?

ethyl (E)-2-cyano-3-[4-[2-[3-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]-5-[2-[4-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]cyclohexyl]ethyl-ethylamino]phenyl]prop-2-enoate has a molecular weight of 895.16 g/mol, XLogP of 10.53, 24 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-2-cyano-3-[4-[2-[3-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]-5-[2-[4-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]cyclohexyl]ethyl-ethylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 123969468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).