1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol

C28H30ClN3O4 — CID 123976816

About 1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol

1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol (PubChem CID 123976816) has the molecular formula C28H30ClN3O4 and a molecular weight of 508.02 g/mol. Its IUPAC name is 1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol
• PubChem CID: 123976816
• Molecular Formula: C28H30ClN3O4
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.19
• IUPAC Name: 1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol
• SMILES: CCOCc1nc(-c2ccc(OC(NC)C(C)O)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C28H30ClN3O4/c1-4-34-18-27-31-26(20-5-11-25(12-6-20)36-28(30-3)19(2)33)17-32(27)22-9-15-24(16-10-22)35-23-13-7-21(29)8-14-23/h5-17,19,28,30,33H,4,18H2,1-3H3
• InChIKey: HSMCDXCZBXWFAA-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 77.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol?

The IUPAC name of 1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol (CID 123976816) is 1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol.

What is the SMILES notation for 1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol?

The canonical SMILES for 1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol is CCOCc1nc(-c2ccc(OC(NC)C(C)O)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1.

What is the InChIKey of 1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol?

The InChIKey is HSMCDXCZBXWFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O4/c1-4-34-18-27-31-26(20-5-11-25(12-6-20)36-28(30-3)19(2)33)17-32(27)22-9-15-24(16-10-22)35-23-13-7-21(29)8-14-23/h5-17,19,28,30,33H,4,18H2,1-3H3.

What are the key properties of 1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol?

1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol has a molecular weight of 508.02 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol is sourced from PubChem (CID 123976816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).