(2S)-1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol

C32H38ClN3O3 — CID 51347269

About (2S)-1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol

(2S)-1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol (PubChem CID 51347269) has the molecular formula C32H38ClN3O3 and a molecular weight of 548.13 g/mol. Its IUPAC name is (2S)-1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol
• PubChem CID: 51347269
• Molecular Formula: C32H38ClN3O3
• Molecular Weight: 548.13 g/mol
• Exact Mass: 547.26
• IUPAC Name: (2S)-1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol
• SMILES: CCCCc1nc(-c2ccc(OC[C@@H](O)CN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C32H38ClN3O3/c1-4-7-8-32-34-31(24-9-15-28(16-10-24)38-23-27(37)21-35(5-2)6-3)22-36(32)26-13-19-30(20-14-26)39-29-17-11-25(33)12-18-29/h9-20,22,27,37H,4-8,21,23H2,1-3H3/t27-/m0/s1
• InChIKey: LUSHKEBIHUOJPI-MHZLTWQESA-N
• XLogP: 7.41
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.13
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol?

The IUPAC name of (2S)-1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol (CID 51347269) is (2S)-1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol.

What is the SMILES notation for (2S)-1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol?

The canonical SMILES for (2S)-1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol is CCCCc1nc(-c2ccc(OC[C@@H](O)CN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1.

What is the InChIKey of (2S)-1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol?

The InChIKey is LUSHKEBIHUOJPI-MHZLTWQESA-N. The full InChI is InChI=1S/C32H38ClN3O3/c1-4-7-8-32-34-31(24-9-15-28(16-10-24)38-23-27(37)21-35(5-2)6-3)22-36(32)26-13-19-30(20-14-26)39-29-17-11-25(33)12-18-29/h9-20,22,27,37H,4-8,21,23H2,1-3H3/t27-/m0/s1.

What are the key properties of (2S)-1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol?

(2S)-1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol has a molecular weight of 548.13 g/mol, XLogP of 7.41, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol is sourced from PubChem (CID 51347269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).