methyl 4-[(E)-2-[2-(4-cyanophenyl)ethyl]-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoate

C36H35NO3 — CID 59180536

About methyl 4-[(E)-2-[2-(4-cyanophenyl)ethyl]-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoate

methyl 4-[(E)-2-[2-(4-cyanophenyl)ethyl]-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoate (PubChem CID 59180536) has the molecular formula C36H35NO3 and a molecular weight of 529.68 g/mol. Its IUPAC name is methyl 4-[(E)-2-[2-(4-cyanophenyl)ethyl]-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(E)-2-[2-(4-cyanophenyl)ethyl]-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoate
• PubChem CID: 59180536
• Molecular Formula: C36H35NO3
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.26
• IUPAC Name: methyl 4-[(E)-2-[2-(4-cyanophenyl)ethyl]-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoate
• SMILES: COC(=O)c1ccc(CC(/C=C/c2ccccc2OCCCc2ccccc2)CCc2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C36H35NO3/c1-39-36(38)34-23-20-31(21-24-34)26-30(16-13-29-14-17-32(27-37)18-15-29)19-22-33-11-5-6-12-35(33)40-25-7-10-28-8-3-2-4-9-28/h2-6,8-9,11-12,14-15,17-24,30H,7,10,13,16,25-26H2,1H3/b22-19+
• InChIKey: ICKNQNQSNSQBTI-ZBJSNUHESA-N
• XLogP: 7.86
• TPSA: 59.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-[2-(4-cyanophenyl)ethyl]-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoate?

The IUPAC name of methyl 4-[(E)-2-[2-(4-cyanophenyl)ethyl]-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoate (CID 59180536) is methyl 4-[(E)-2-[2-(4-cyanophenyl)ethyl]-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoate.

What is the SMILES notation for methyl 4-[(E)-2-[2-(4-cyanophenyl)ethyl]-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoate?

The canonical SMILES for methyl 4-[(E)-2-[2-(4-cyanophenyl)ethyl]-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoate is COC(=O)c1ccc(CC(/C=C/c2ccccc2OCCCc2ccccc2)CCc2ccc(C#N)cc2)cc1.

What is the InChIKey of methyl 4-[(E)-2-[2-(4-cyanophenyl)ethyl]-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoate?

The InChIKey is ICKNQNQSNSQBTI-ZBJSNUHESA-N. The full InChI is InChI=1S/C36H35NO3/c1-39-36(38)34-23-20-31(21-24-34)26-30(16-13-29-14-17-32(27-37)18-15-29)19-22-33-11-5-6-12-35(33)40-25-7-10-28-8-3-2-4-9-28/h2-6,8-9,11-12,14-15,17-24,30H,7,10,13,16,25-26H2,1H3/b22-19+.

What are the key properties of methyl 4-[(E)-2-[2-(4-cyanophenyl)ethyl]-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoate?

methyl 4-[(E)-2-[2-(4-cyanophenyl)ethyl]-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoate has a molecular weight of 529.68 g/mol, XLogP of 7.86, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(E)-2-[2-(4-cyanophenyl)ethyl]-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoate is sourced from PubChem (CID 59180536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).