1-chloro-3-[2,6-dichloro-4-[2-[4-(4-fluorobutoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol

C22H26Cl3FO3 — CID 145382428

About 1-chloro-3-[2,6-dichloro-4-[2-[4-(4-fluorobutoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol

1-chloro-3-[2,6-dichloro-4-[2-[4-(4-fluorobutoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (PubChem CID 145382428) has the molecular formula C22H26Cl3FO3 and a molecular weight of 463.80 g/mol. Its IUPAC name is 1-chloro-3-[2,6-dichloro-4-[2-[4-(4-fluorobutoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-chloro-3-[2,6-dichloro-4-[2-[4-(4-fluorobutoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
• PubChem CID: 145382428
• Molecular Formula: C22H26Cl3FO3
• Molecular Weight: 463.80 g/mol
• Exact Mass: 462.09
• IUPAC Name: 1-chloro-3-[2,6-dichloro-4-[2-[4-(4-fluorobutoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
• SMILES: CC(C)(c1ccc(OCCCCF)cc1)c1cc(Cl)c(OCC(O)CCl)c(Cl)c1
• InChI: InChI=1S/C22H26Cl3FO3/c1-22(2,15-5-7-18(8-6-15)28-10-4-3-9-26)16-11-19(24)21(20(25)12-16)29-14-17(27)13-23/h5-8,11-12,17,27H,3-4,9-10,13-14H2,1-2H3
• InChIKey: DJFOXGHEGRXGEC-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.80
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
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 1-chloro-3-[2,6-dichloro-4-[2-[4-(4-fluorobutoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?

The IUPAC name of 1-chloro-3-[2,6-dichloro-4-[2-[4-(4-fluorobutoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (CID 145382428) is 1-chloro-3-[2,6-dichloro-4-[2-[4-(4-fluorobutoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.

What is the SMILES notation for 1-chloro-3-[2,6-dichloro-4-[2-[4-(4-fluorobutoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?

The canonical SMILES for 1-chloro-3-[2,6-dichloro-4-[2-[4-(4-fluorobutoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is CC(C)(c1ccc(OCCCCF)cc1)c1cc(Cl)c(OCC(O)CCl)c(Cl)c1.

What is the InChIKey of 1-chloro-3-[2,6-dichloro-4-[2-[4-(4-fluorobutoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?

The InChIKey is DJFOXGHEGRXGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl3FO3/c1-22(2,15-5-7-18(8-6-15)28-10-4-3-9-26)16-11-19(24)21(20(25)12-16)29-14-17(27)13-23/h5-8,11-12,17,27H,3-4,9-10,13-14H2,1-2H3.

What are the key properties of 1-chloro-3-[2,6-dichloro-4-[2-[4-(4-fluorobutoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?

1-chloro-3-[2,6-dichloro-4-[2-[4-(4-fluorobutoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol has a molecular weight of 463.80 g/mol, XLogP of 6.43, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-3-[2,6-dichloro-4-[2-[4-(4-fluorobutoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 145382428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).