2-[2-[2-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol

C25H35ClO5 — CID 90381443

About 2-[2-[2-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol

2-[2-[2-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol (PubChem CID 90381443) has the molecular formula C25H35ClO5 and a molecular weight of 451.00 g/mol. Its IUPAC name is 2-[2-[2-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[2-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol
• PubChem CID: 90381443
• Molecular Formula: C25H35ClO5
• Molecular Weight: 451.00 g/mol
• Exact Mass: 450.22
• IUPAC Name: 2-[2-[2-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol
• SMILES: CC(CCl)COc1ccc(C(C)(C)c2ccc(OCCOCCOCCO)cc2)cc1
• InChI: InChI=1S/C25H35ClO5/c1-20(18-26)19-31-24-10-6-22(7-11-24)25(2,3)21-4-8-23(9-5-21)30-17-16-29-15-14-28-13-12-27/h4-11,20,27H,12-19H2,1-3H3
• InChIKey: BFKMHJWHVNEFCQ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.00
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2-[2-[2-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol?

The IUPAC name of 2-[2-[2-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol (CID 90381443) is 2-[2-[2-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol.

What is the SMILES notation for 2-[2-[2-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol?

The canonical SMILES for 2-[2-[2-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol is CC(CCl)COc1ccc(C(C)(C)c2ccc(OCCOCCOCCO)cc2)cc1.

What is the InChIKey of 2-[2-[2-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol?

The InChIKey is BFKMHJWHVNEFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClO5/c1-20(18-26)19-31-24-10-6-22(7-11-24)25(2,3)21-4-8-23(9-5-21)30-17-16-29-15-14-28-13-12-27/h4-11,20,27H,12-19H2,1-3H3.

What are the key properties of 2-[2-[2-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol?

2-[2-[2-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol has a molecular weight of 451.00 g/mol, XLogP of 4.67, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 90381443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).