methyl 4-[2-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate

C42H49NO5 — CID 72531533

About methyl 4-[2-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate

methyl 4-[2-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate (PubChem CID 72531533) has the molecular formula C42H49NO5 and a molecular weight of 647.86 g/mol. Its IUPAC name is methyl 4-[2-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate
• PubChem CID: 72531533
• Molecular Formula: C42H49NO5
• Molecular Weight: 647.86 g/mol
• Exact Mass: 647.36
• IUPAC Name: methyl 4-[2-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate
• SMILES: CCOC(=O)CN(CCC(C=Cc1ccccc1OCCCCCc1ccccc1)Cc1ccc(C(=O)OC)cc1)Cc1ccccc1
• InChI: InChI=1S/C42H49NO5/c1-3-47-41(44)33-43(32-37-18-9-5-10-19-37)29-28-36(31-35-23-26-39(27-24-35)42(45)46-2)22-25-38-20-12-13-21-40(38)48-30-14-6-11-17-34-15-7-4-8-16-34/h4-5,7-10,12-13,15-16,18-27,36H,3,6,11,14,17,28-33H2,1-2H3
• InChIKey: OJECSANHNFOYED-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.86
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate?

The IUPAC name of methyl 4-[2-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate (CID 72531533) is methyl 4-[2-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate.

What is the SMILES notation for methyl 4-[2-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate?

The canonical SMILES for methyl 4-[2-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate is CCOC(=O)CN(CCC(C=Cc1ccccc1OCCCCCc1ccccc1)Cc1ccc(C(=O)OC)cc1)Cc1ccccc1.

What is the InChIKey of methyl 4-[2-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate?

The InChIKey is OJECSANHNFOYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49NO5/c1-3-47-41(44)33-43(32-37-18-9-5-10-19-37)29-28-36(31-35-23-26-39(27-24-35)42(45)46-2)22-25-38-20-12-13-21-40(38)48-30-14-6-11-17-34-15-7-4-8-16-34/h4-5,7-10,12-13,15-16,18-27,36H,3,6,11,14,17,28-33H2,1-2H3.

What are the key properties of methyl 4-[2-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate?

methyl 4-[2-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate has a molecular weight of 647.86 g/mol, XLogP of 8.59, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate is sourced from PubChem (CID 72531533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).