tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate

C24H28BrClN2O3 — CID 59715428

About tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate

tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate (PubChem CID 59715428) has the molecular formula C24H28BrClN2O3 and a molecular weight of 507.86 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate
• PubChem CID: 59715428
• Molecular Formula: C24H28BrClN2O3
• Molecular Weight: 507.86 g/mol
• Exact Mass: 506.10
• IUPAC Name: tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate
• SMILES: COc1ccc(Br)cc1CCc1c(Cl)cccc1C1=NCCN1CC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H28BrClN2O3/c1-24(2,3)31-22(29)15-28-13-12-27-23(28)19-6-5-7-20(26)18(19)10-8-16-14-17(25)9-11-21(16)30-4/h5-7,9,11,14H,8,10,12-13,15H2,1-4H3
• InChIKey: HVCAKKMCDZSARU-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.86
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate?

The IUPAC name of tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate (CID 59715428) is tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate is COc1ccc(Br)cc1CCc1c(Cl)cccc1C1=NCCN1CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate?

The InChIKey is HVCAKKMCDZSARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrClN2O3/c1-24(2,3)31-22(29)15-28-13-12-27-23(28)19-6-5-7-20(26)18(19)10-8-16-14-17(25)9-11-21(16)30-4/h5-7,9,11,14H,8,10,12-13,15H2,1-4H3.

What are the key properties of tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate?

tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate has a molecular weight of 507.86 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate is sourced from PubChem (CID 59715428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).