1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol

C24H28Cl2N2O3 — CID 145119823

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

1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol (PubChem CID 145119823) has the molecular formula C24H28Cl2N2O3 and a molecular weight of 463.41 g/mol. Its IUPAC name is 1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol
• PubChem CID: 145119823
• Molecular Formula: C24H28Cl2N2O3
• Molecular Weight: 463.41 g/mol
• Exact Mass: 462.15
• IUPAC Name: 1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol
• SMILES: CC(C)(c1ccc(OCC(O)Cn2ccnc2)cc1)c1ccc(OCCCCl)c(Cl)c1
• InChI: InChI=1S/C24H28Cl2N2O3/c1-24(2,19-6-9-23(22(26)14-19)30-13-3-10-25)18-4-7-21(8-5-18)31-16-20(29)15-28-12-11-27-17-28/h4-9,11-12,14,17,20,29H,3,10,13,15-16H2,1-2H3
• InChIKey: ZMDPRNJKCLJKRC-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 56.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.41
LogP ≤ 5	5.31
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 1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol?

The IUPAC name of 1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol (CID 145119823) is 1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol.

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

The canonical SMILES for 1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol is CC(C)(c1ccc(OCC(O)Cn2ccnc2)cc1)c1ccc(OCCCCl)c(Cl)c1.

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

The InChIKey is ZMDPRNJKCLJKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N2O3/c1-24(2,19-6-9-23(22(26)14-19)30-13-3-10-25)18-4-7-21(8-5-18)31-16-20(29)15-28-12-11-27-17-28/h4-9,11-12,14,17,20,29H,3,10,13,15-16H2,1-2H3.

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

1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol has a molecular weight of 463.41 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol is sourced from PubChem (CID 145119823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).