N-(4-bromo-2-chlorophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide

C27H25BrClN3O5 — CID 91149845

About N-(4-bromo-2-chlorophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide

N-(4-bromo-2-chlorophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide (PubChem CID 91149845) has the molecular formula C27H25BrClN3O5 and a molecular weight of 586.87 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide.

Molecular Properties

• Compound Name: N-(4-bromo-2-chlorophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide
• PubChem CID: 91149845
• Molecular Formula: C27H25BrClN3O5
• Molecular Weight: 586.87 g/mol
• Exact Mass: 585.07
• IUPAC Name: N-(4-bromo-2-chlorophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide
• SMILES: CC(c1ccccc1)C(C(=O)Nc1ccc(Br)cc1Cl)n1c(O)c(-c2ccc(OCCO)cc2)[nH]c1=O
• InChI: InChI=1S/C27H25BrClN3O5/c1-16(17-5-3-2-4-6-17)24(25(34)30-22-12-9-19(28)15-21(22)29)32-26(35)23(31-27(32)36)18-7-10-20(11-8-18)37-14-13-33/h2-12,15-16,24,33,35H,13-14H2,1H3,(H,30,34)(H,31,36)
• InChIKey: QHMYJYZLLLTCHR-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 116.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.87
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide?

The IUPAC name of N-(4-bromo-2-chlorophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide (CID 91149845) is N-(4-bromo-2-chlorophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide.

What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide?

The canonical SMILES for N-(4-bromo-2-chlorophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide is CC(c1ccccc1)C(C(=O)Nc1ccc(Br)cc1Cl)n1c(O)c(-c2ccc(OCCO)cc2)[nH]c1=O.

What is the InChIKey of N-(4-bromo-2-chlorophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide?

The InChIKey is QHMYJYZLLLTCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrClN3O5/c1-16(17-5-3-2-4-6-17)24(25(34)30-22-12-9-19(28)15-21(22)29)32-26(35)23(31-27(32)36)18-7-10-20(11-8-18)37-14-13-33/h2-12,15-16,24,33,35H,13-14H2,1H3,(H,30,34)(H,31,36).

What are the key properties of N-(4-bromo-2-chlorophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide?

N-(4-bromo-2-chlorophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide has a molecular weight of 586.87 g/mol, XLogP of 5.32, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-chlorophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide is sourced from PubChem (CID 91149845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).