(2,4,5-trichlorophenyl) 4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethynyl]phenyl]benzoate

C33H27Cl3O4 — CID 10326144

About (2,4,5-trichlorophenyl) 4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethynyl]phenyl]benzoate

(2,4,5-trichlorophenyl) 4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethynyl]phenyl]benzoate (PubChem CID 10326144) has the molecular formula C33H27Cl3O4 and a molecular weight of 593.93 g/mol. Its IUPAC name is (2,4,5-trichlorophenyl) 4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethynyl]phenyl]benzoate.

Molecular Properties

• Compound Name: (2,4,5-trichlorophenyl) 4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethynyl]phenyl]benzoate
• PubChem CID: 10326144
• Molecular Formula: C33H27Cl3O4
• Molecular Weight: 593.93 g/mol
• Exact Mass: 592.10
• IUPAC Name: (2,4,5-trichlorophenyl) 4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethynyl]phenyl]benzoate
• SMILES: CC(C)(C)OCCOc1ccc(C#Cc2ccc(-c3ccc(C(=O)Oc4cc(Cl)c(Cl)cc4Cl)cc3)cc2)cc1
• InChI: InChI=1S/C33H27Cl3O4/c1-33(2,3)39-19-18-38-27-16-8-23(9-17-27)5-4-22-6-10-24(11-7-22)25-12-14-26(15-13-25)32(37)40-31-21-29(35)28(34)20-30(31)36/h6-17,20-21H,18-19H2,1-3H3
• InChIKey: YMQDLVQBMFOXMV-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.93
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,4,5-trichlorophenyl) 4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethynyl]phenyl]benzoate?

The IUPAC name of (2,4,5-trichlorophenyl) 4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethynyl]phenyl]benzoate (CID 10326144) is (2,4,5-trichlorophenyl) 4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethynyl]phenyl]benzoate.

What is the SMILES notation for (2,4,5-trichlorophenyl) 4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethynyl]phenyl]benzoate?

The canonical SMILES for (2,4,5-trichlorophenyl) 4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethynyl]phenyl]benzoate is CC(C)(C)OCCOc1ccc(C#Cc2ccc(-c3ccc(C(=O)Oc4cc(Cl)c(Cl)cc4Cl)cc3)cc2)cc1.

What is the InChIKey of (2,4,5-trichlorophenyl) 4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethynyl]phenyl]benzoate?

The InChIKey is YMQDLVQBMFOXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27Cl3O4/c1-33(2,3)39-19-18-38-27-16-8-23(9-17-27)5-4-22-6-10-24(11-7-22)25-12-14-26(15-13-25)32(37)40-31-21-29(35)28(34)20-30(31)36/h6-17,20-21H,18-19H2,1-3H3.

What are the key properties of (2,4,5-trichlorophenyl) 4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethynyl]phenyl]benzoate?

(2,4,5-trichlorophenyl) 4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethynyl]phenyl]benzoate has a molecular weight of 593.93 g/mol, XLogP of 9.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,5-trichlorophenyl) 4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethynyl]phenyl]benzoate is sourced from PubChem (CID 10326144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).