methyl 4-[(Z)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate

C31H35BrO3 — CID 68707204

About methyl 4-[(Z)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate

methyl 4-[(Z)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate (PubChem CID 68707204) has the molecular formula C31H35BrO3 and a molecular weight of 535.52 g/mol. Its IUPAC name is methyl 4-[(Z)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(Z)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate
• PubChem CID: 68707204
• Molecular Formula: C31H35BrO3
• Molecular Weight: 535.52 g/mol
• Exact Mass: 534.18
• IUPAC Name: methyl 4-[(Z)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate
• SMILES: COC(=O)c1ccc(CC(/C=C\c2ccccc2OCCCCCc2ccccc2)CCBr)cc1
• InChI: InChI=1S/C31H35BrO3/c1-34-31(33)29-19-16-26(17-20-29)24-27(21-22-32)15-18-28-13-7-8-14-30(28)35-23-9-3-6-12-25-10-4-2-5-11-25/h2,4-5,7-8,10-11,13-20,27H,3,6,9,12,21-24H2,1H3/b18-15-
• InChIKey: IQGVVNVXGUGIDG-SDXDJHTJSA-N
• XLogP: 7.92
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate?

The IUPAC name of methyl 4-[(Z)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate (CID 68707204) is methyl 4-[(Z)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate.

What is the SMILES notation for methyl 4-[(Z)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate?

The canonical SMILES for methyl 4-[(Z)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate is COC(=O)c1ccc(CC(/C=C\c2ccccc2OCCCCCc2ccccc2)CCBr)cc1.

What is the InChIKey of methyl 4-[(Z)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate?

The InChIKey is IQGVVNVXGUGIDG-SDXDJHTJSA-N. The full InChI is InChI=1S/C31H35BrO3/c1-34-31(33)29-19-16-26(17-20-29)24-27(21-22-32)15-18-28-13-7-8-14-30(28)35-23-9-3-6-12-25-10-4-2-5-11-25/h2,4-5,7-8,10-11,13-20,27H,3,6,9,12,21-24H2,1H3/b18-15-.

What are the key properties of methyl 4-[(Z)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate?

methyl 4-[(Z)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate has a molecular weight of 535.52 g/mol, XLogP of 7.92, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(Z)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate is sourced from PubChem (CID 68707204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).