4-[(E)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]-2-methylbenzoic acid

C31H35BrO3 — CID 68706031

About 4-[(E)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]-2-methylbenzoic acid

4-[(E)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]-2-methylbenzoic acid (PubChem CID 68706031) has the molecular formula C31H35BrO3 and a molecular weight of 535.52 g/mol. Its IUPAC name is 4-[(E)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]-2-methylbenzoic acid
• PubChem CID: 68706031
• Molecular Formula: C31H35BrO3
• Molecular Weight: 535.52 g/mol
• Exact Mass: 534.18
• IUPAC Name: 4-[(E)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]-2-methylbenzoic acid
• SMILES: Cc1cc(CC(/C=C/c2ccccc2OCCCCCc2ccccc2)CCBr)ccc1C(=O)O
• InChI: InChI=1S/C31H35BrO3/c1-24-22-27(16-18-29(24)31(33)34)23-26(19-20-32)15-17-28-13-7-8-14-30(28)35-21-9-3-6-12-25-10-4-2-5-11-25/h2,4-5,7-8,10-11,13-18,22,26H,3,6,9,12,19-21,23H2,1H3,(H,33,34)/b17-15+
• InChIKey: DLQCIZNDOYEBPA-BMRADRMJSA-N
• XLogP: 8.14
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 4-[(E)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]-2-methylbenzoic acid?

The IUPAC name of 4-[(E)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]-2-methylbenzoic acid (CID 68706031) is 4-[(E)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]-2-methylbenzoic acid.

What is the SMILES notation for 4-[(E)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]-2-methylbenzoic acid?

The canonical SMILES for 4-[(E)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]-2-methylbenzoic acid is Cc1cc(CC(/C=C/c2ccccc2OCCCCCc2ccccc2)CCBr)ccc1C(=O)O.

What is the InChIKey of 4-[(E)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]-2-methylbenzoic acid?

The InChIKey is DLQCIZNDOYEBPA-BMRADRMJSA-N. The full InChI is InChI=1S/C31H35BrO3/c1-24-22-27(16-18-29(24)31(33)34)23-26(19-20-32)15-17-28-13-7-8-14-30(28)35-21-9-3-6-12-25-10-4-2-5-11-25/h2,4-5,7-8,10-11,13-18,22,26H,3,6,9,12,19-21,23H2,1H3,(H,33,34)/b17-15+.

What are the key properties of 4-[(E)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]-2-methylbenzoic acid?

4-[(E)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]-2-methylbenzoic acid has a molecular weight of 535.52 g/mol, XLogP of 8.14, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]-2-methylbenzoic acid is sourced from PubChem (CID 68706031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).