1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol

C22H27Cl3O4 — CID 170373534

About 1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol

1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (PubChem CID 170373534) has the molecular formula C22H27Cl3O4 and a molecular weight of 461.81 g/mol. Its IUPAC name is 1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
• PubChem CID: 170373534
• Molecular Formula: C22H27Cl3O4
• Molecular Weight: 461.81 g/mol
• Exact Mass: 460.10
• IUPAC Name: 1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
• SMILES: COCCCOc1ccc(C(C)(C)c2ccc(OCC(O)CCl)c(Cl)c2)cc1Cl
• InChI: InChI=1S/C22H27Cl3O4/c1-22(2,15-5-7-20(18(24)11-15)28-10-4-9-27-3)16-6-8-21(19(25)12-16)29-14-17(26)13-23/h5-8,11-12,17,26H,4,9-10,13-14H2,1-3H3
• InChIKey: YMXHSWLSWCKYHW-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.81
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?

The IUPAC name of 1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (CID 170373534) is 1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.

What is the SMILES notation for 1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?

The canonical SMILES for 1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is COCCCOc1ccc(C(C)(C)c2ccc(OCC(O)CCl)c(Cl)c2)cc1Cl.

What is the InChIKey of 1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?

The InChIKey is YMXHSWLSWCKYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl3O4/c1-22(2,15-5-7-20(18(24)11-15)28-10-4-9-27-3)16-6-8-21(19(25)12-16)29-14-17(26)13-23/h5-8,11-12,17,26H,4,9-10,13-14H2,1-3H3.

What are the key properties of 1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?

1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol has a molecular weight of 461.81 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 170373534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).