1-[2,6-dichloro-4-[2-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol

C25H30Cl2N2O4 — CID 170373739

About 1-[2,6-dichloro-4-[2-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol

1-[2,6-dichloro-4-[2-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol (PubChem CID 170373739) has the molecular formula C25H30Cl2N2O4 and a molecular weight of 493.43 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-[2-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol.

Molecular Properties

• Compound Name: 1-[2,6-dichloro-4-[2-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
• PubChem CID: 170373739
• Molecular Formula: C25H30Cl2N2O4
• Molecular Weight: 493.43 g/mol
• Exact Mass: 492.16
• IUPAC Name: 1-[2,6-dichloro-4-[2-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
• SMILES: CCC(O)COc1c(Cl)cc(C(C)(C)c2ccc(OCC(O)Cn3ccnc3)cc2)cc1Cl
• InChI: InChI=1S/C25H30Cl2N2O4/c1-4-19(30)14-33-24-22(26)11-18(12-23(24)27)25(2,3)17-5-7-21(8-6-17)32-15-20(31)13-29-10-9-28-16-29/h5-12,16,19-20,30-31H,4,13-15H2,1-3H3
• InChIKey: OLABXQMBRHOXSW-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 76.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.43
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-[2-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol?

The IUPAC name of 1-[2,6-dichloro-4-[2-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol (CID 170373739) is 1-[2,6-dichloro-4-[2-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol.

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

The canonical SMILES for 1-[2,6-dichloro-4-[2-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol is CCC(O)COc1c(Cl)cc(C(C)(C)c2ccc(OCC(O)Cn3ccnc3)cc2)cc1Cl.

What is the InChIKey of 1-[2,6-dichloro-4-[2-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol?

The InChIKey is OLABXQMBRHOXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O4/c1-4-19(30)14-33-24-22(26)11-18(12-23(24)27)25(2,3)17-5-7-21(8-6-17)32-15-20(31)13-29-10-9-28-16-29/h5-12,16,19-20,30-31H,4,13-15H2,1-3H3.

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

1-[2,6-dichloro-4-[2-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol has a molecular weight of 493.43 g/mol, XLogP of 5.11, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-dichloro-4-[2-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol is sourced from PubChem (CID 170373739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).