ethyl 2-cyano-3-[4-[2-[4-[[4-[2-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]ethoxy]phenyl]methyl]phenoxy]ethyl-methylamino]phenyl]prop-2-enoate

C43H44N4O6 — CID 123404577

About ethyl 2-cyano-3-[4-[2-[4-[[4-[2-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]ethoxy]phenyl]methyl]phenoxy]ethyl-methylamino]phenyl]prop-2-enoate

ethyl 2-cyano-3-[4-[2-[4-[[4-[2-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]ethoxy]phenyl]methyl]phenoxy]ethyl-methylamino]phenyl]prop-2-enoate (PubChem CID 123404577) has the molecular formula C43H44N4O6 and a molecular weight of 712.85 g/mol. Its IUPAC name is ethyl 2-cyano-3-[4-[2-[4-[[4-[2-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]ethoxy]phenyl]methyl]phenoxy]ethyl-methylamino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl 2-cyano-3-[4-[2-[4-[[4-[2-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]ethoxy]phenyl]methyl]phenoxy]ethyl-methylamino]phenyl]prop-2-enoate
• PubChem CID: 123404577
• Molecular Formula: C43H44N4O6
• Molecular Weight: 712.85 g/mol
• Exact Mass: 712.33
• IUPAC Name: ethyl 2-cyano-3-[4-[2-[4-[[4-[2-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]ethoxy]phenyl]methyl]phenoxy]ethyl-methylamino]phenyl]prop-2-enoate
• SMILES: CCOC(=O)C(C#N)=Cc1ccc(N(C)CCOc2ccc(Cc3ccc(OCCN(C)c4ccc(C=C(C#N)C(=O)OCC)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C43H44N4O6/c1-5-50-42(48)36(30-44)28-34-7-15-38(16-8-34)46(3)23-25-52-40-19-11-32(12-20-40)27-33-13-21-41(22-14-33)53-26-24-47(4)39-17-9-35(10-18-39)29-37(31-45)43(49)51-6-2/h7-22,28-29H,5-6,23-27H2,1-4H3
• InChIKey: JYQHFPDBUFSFKE-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 125.12 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.85
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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 2-cyano-3-[4-[2-[4-[[4-[2-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]ethoxy]phenyl]methyl]phenoxy]ethyl-methylamino]phenyl]prop-2-enoate?

The IUPAC name of ethyl 2-cyano-3-[4-[2-[4-[[4-[2-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]ethoxy]phenyl]methyl]phenoxy]ethyl-methylamino]phenyl]prop-2-enoate (CID 123404577) is ethyl 2-cyano-3-[4-[2-[4-[[4-[2-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]ethoxy]phenyl]methyl]phenoxy]ethyl-methylamino]phenyl]prop-2-enoate.

What is the SMILES notation for ethyl 2-cyano-3-[4-[2-[4-[[4-[2-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]ethoxy]phenyl]methyl]phenoxy]ethyl-methylamino]phenyl]prop-2-enoate?

The canonical SMILES for ethyl 2-cyano-3-[4-[2-[4-[[4-[2-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]ethoxy]phenyl]methyl]phenoxy]ethyl-methylamino]phenyl]prop-2-enoate is CCOC(=O)C(C#N)=Cc1ccc(N(C)CCOc2ccc(Cc3ccc(OCCN(C)c4ccc(C=C(C#N)C(=O)OCC)cc4)cc3)cc2)cc1.

What is the InChIKey of ethyl 2-cyano-3-[4-[2-[4-[[4-[2-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]ethoxy]phenyl]methyl]phenoxy]ethyl-methylamino]phenyl]prop-2-enoate?

The InChIKey is JYQHFPDBUFSFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N4O6/c1-5-50-42(48)36(30-44)28-34-7-15-38(16-8-34)46(3)23-25-52-40-19-11-32(12-20-40)27-33-13-21-41(22-14-33)53-26-24-47(4)39-17-9-35(10-18-39)29-37(31-45)43(49)51-6-2/h7-22,28-29H,5-6,23-27H2,1-4H3.

What are the key properties of ethyl 2-cyano-3-[4-[2-[4-[[4-[2-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]ethoxy]phenyl]methyl]phenoxy]ethyl-methylamino]phenyl]prop-2-enoate?

ethyl 2-cyano-3-[4-[2-[4-[[4-[2-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]ethoxy]phenyl]methyl]phenoxy]ethyl-methylamino]phenyl]prop-2-enoate has a molecular weight of 712.85 g/mol, XLogP of 7.25, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-cyano-3-[4-[2-[4-[[4-[2-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]ethoxy]phenyl]methyl]phenoxy]ethyl-methylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 123404577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).