[2-[[(E)-2-cyano-3-[4-[(3-ethoxy-3-oxopropyl)-ethylamino]phenyl]prop-2-enoyl]oxymethyl]-3-[(E)-2-cyano-3-[4-[ethyl-(3-methoxy-3-oxopropyl)amino]phenyl]prop-2-enoyl]oxy-2-methylpropyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate

C52H60N6O10 — CID 89409610

About [2-[[(E)-2-cyano-3-[4-[(3-ethoxy-3-oxopropyl)-ethylamino]phenyl]prop-2-enoyl]oxymethyl]-3-[(E)-2-cyano-3-[4-[ethyl-(3-methoxy-3-oxopropyl)amino]phenyl]prop-2-enoyl]oxy-2-methylpropyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate

[2-[[(E)-2-cyano-3-[4-[(3-ethoxy-3-oxopropyl)-ethylamino]phenyl]prop-2-enoyl]oxymethyl]-3-[(E)-2-cyano-3-[4-[ethyl-(3-methoxy-3-oxopropyl)amino]phenyl]prop-2-enoyl]oxy-2-methylpropyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate (PubChem CID 89409610) has the molecular formula C52H60N6O10 and a molecular weight of 929.08 g/mol. Its IUPAC name is [2-[[(E)-2-cyano-3-[4-[(3-ethoxy-3-oxopropyl)-ethylamino]phenyl]prop-2-enoyl]oxymethyl]-3-[(E)-2-cyano-3-[4-[ethyl-(3-methoxy-3-oxopropyl)amino]phenyl]prop-2-enoyl]oxy-2-methylpropyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-[[(E)-2-cyano-3-[4-[(3-ethoxy-3-oxopropyl)-ethylamino]phenyl]prop-2-enoyl]oxymethyl]-3-[(E)-2-cyano-3-[4-[ethyl-(3-methoxy-3-oxopropyl)amino]phenyl]prop-2-enoyl]oxy-2-methylpropyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
• PubChem CID: 89409610
• Molecular Formula: C52H60N6O10
• Molecular Weight: 929.08 g/mol
• Exact Mass: 928.44
• IUPAC Name: [2-[[(E)-2-cyano-3-[4-[(3-ethoxy-3-oxopropyl)-ethylamino]phenyl]prop-2-enoyl]oxymethyl]-3-[(E)-2-cyano-3-[4-[ethyl-(3-methoxy-3-oxopropyl)amino]phenyl]prop-2-enoyl]oxy-2-methylpropyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
• SMILES: CCOC(=O)CCN(CC)c1ccc(/C=C(\C#N)C(=O)OCC(C)(COC(=O)/C(C#N)=C/c2ccc(N(CC)CC)cc2)COC(=O)/C(C#N)=C/c2ccc(N(CC)CCC(=O)OC)cc2)cc1
• InChI: InChI=1S/C52H60N6O10/c1-8-56(9-2)44-19-13-38(14-20-44)29-41(32-53)49(61)66-35-52(6,36-67-50(62)42(33-54)30-39-15-21-45(22-16-39)57(10-3)27-25-47(59)64-7)37-68-51(63)43(34-55)31-40-17-23-46(24-18-40)58(11-4)28-26-48(60)65-12-5/h13-24,29-31H,8-12,25-28,35-37H2,1-7H3/b41-29+,42-30+,43-31+
• InChIKey: FAJKRTFLOVVFCT-XYTHERRASA-N
• XLogP: 7.46
• TPSA: 212.59 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.08
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(E)-2-cyano-3-[4-[(3-ethoxy-3-oxopropyl)-ethylamino]phenyl]prop-2-enoyl]oxymethyl]-3-[(E)-2-cyano-3-[4-[ethyl-(3-methoxy-3-oxopropyl)amino]phenyl]prop-2-enoyl]oxy-2-methylpropyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?

The IUPAC name of [2-[[(E)-2-cyano-3-[4-[(3-ethoxy-3-oxopropyl)-ethylamino]phenyl]prop-2-enoyl]oxymethyl]-3-[(E)-2-cyano-3-[4-[ethyl-(3-methoxy-3-oxopropyl)amino]phenyl]prop-2-enoyl]oxy-2-methylpropyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate (CID 89409610) is [2-[[(E)-2-cyano-3-[4-[(3-ethoxy-3-oxopropyl)-ethylamino]phenyl]prop-2-enoyl]oxymethyl]-3-[(E)-2-cyano-3-[4-[ethyl-(3-methoxy-3-oxopropyl)amino]phenyl]prop-2-enoyl]oxy-2-methylpropyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate.

What is the SMILES notation for [2-[[(E)-2-cyano-3-[4-[(3-ethoxy-3-oxopropyl)-ethylamino]phenyl]prop-2-enoyl]oxymethyl]-3-[(E)-2-cyano-3-[4-[ethyl-(3-methoxy-3-oxopropyl)amino]phenyl]prop-2-enoyl]oxy-2-methylpropyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?

The canonical SMILES for [2-[[(E)-2-cyano-3-[4-[(3-ethoxy-3-oxopropyl)-ethylamino]phenyl]prop-2-enoyl]oxymethyl]-3-[(E)-2-cyano-3-[4-[ethyl-(3-methoxy-3-oxopropyl)amino]phenyl]prop-2-enoyl]oxy-2-methylpropyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate is CCOC(=O)CCN(CC)c1ccc(/C=C(\C#N)C(=O)OCC(C)(COC(=O)/C(C#N)=C/c2ccc(N(CC)CC)cc2)COC(=O)/C(C#N)=C/c2ccc(N(CC)CCC(=O)OC)cc2)cc1.

What is the InChIKey of [2-[[(E)-2-cyano-3-[4-[(3-ethoxy-3-oxopropyl)-ethylamino]phenyl]prop-2-enoyl]oxymethyl]-3-[(E)-2-cyano-3-[4-[ethyl-(3-methoxy-3-oxopropyl)amino]phenyl]prop-2-enoyl]oxy-2-methylpropyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?

The InChIKey is FAJKRTFLOVVFCT-XYTHERRASA-N. The full InChI is InChI=1S/C52H60N6O10/c1-8-56(9-2)44-19-13-38(14-20-44)29-41(32-53)49(61)66-35-52(6,36-67-50(62)42(33-54)30-39-15-21-45(22-16-39)57(10-3)27-25-47(59)64-7)37-68-51(63)43(34-55)31-40-17-23-46(24-18-40)58(11-4)28-26-48(60)65-12-5/h13-24,29-31H,8-12,25-28,35-37H2,1-7H3/b41-29+,42-30+,43-31+.

What are the key properties of [2-[[(E)-2-cyano-3-[4-[(3-ethoxy-3-oxopropyl)-ethylamino]phenyl]prop-2-enoyl]oxymethyl]-3-[(E)-2-cyano-3-[4-[ethyl-(3-methoxy-3-oxopropyl)amino]phenyl]prop-2-enoyl]oxy-2-methylpropyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?

[2-[[(E)-2-cyano-3-[4-[(3-ethoxy-3-oxopropyl)-ethylamino]phenyl]prop-2-enoyl]oxymethyl]-3-[(E)-2-cyano-3-[4-[ethyl-(3-methoxy-3-oxopropyl)amino]phenyl]prop-2-enoyl]oxy-2-methylpropyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate has a molecular weight of 929.08 g/mol, XLogP of 7.46, 26 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(E)-2-cyano-3-[4-[(3-ethoxy-3-oxopropyl)-ethylamino]phenyl]prop-2-enoyl]oxymethyl]-3-[(E)-2-cyano-3-[4-[ethyl-(3-methoxy-3-oxopropyl)amino]phenyl]prop-2-enoyl]oxy-2-methylpropyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 89409610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).