1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-naphthalen-2-ylethanone

C30H26BrFN2O2 — CID 177313744

About 1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-naphthalen-2-ylethanone

1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-naphthalen-2-ylethanone (PubChem CID 177313744) has the molecular formula C30H26BrFN2O2 and a molecular weight of 545.45 g/mol. Its IUPAC name is 1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-naphthalen-2-ylethanone.

Molecular Properties

• Compound Name: 1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-naphthalen-2-ylethanone
• PubChem CID: 177313744
• Molecular Formula: C30H26BrFN2O2
• Molecular Weight: 545.45 g/mol
• Exact Mass: 544.12
• IUPAC Name: 1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-naphthalen-2-ylethanone
• SMILES: COc1ccc(Br)cc1CCc1cc(F)ccc1C1=NCCN1C(=O)Cc1ccc2ccccc2c1
• InChI: InChI=1S/C30H26BrFN2O2/c1-36-28-13-10-25(31)18-24(28)9-8-23-19-26(32)11-12-27(23)30-33-14-15-34(30)29(35)17-20-6-7-21-4-2-3-5-22(21)16-20/h2-7,10-13,16,18-19H,8-9,14-15,17H2,1H3
• InChIKey: VYUIOUPBFGKHHJ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.45
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-naphthalen-2-ylethanone?

The IUPAC name of 1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-naphthalen-2-ylethanone (CID 177313744) is 1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-naphthalen-2-ylethanone.

What is the SMILES notation for 1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-naphthalen-2-ylethanone?

The canonical SMILES for 1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-naphthalen-2-ylethanone is COc1ccc(Br)cc1CCc1cc(F)ccc1C1=NCCN1C(=O)Cc1ccc2ccccc2c1.

What is the InChIKey of 1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-naphthalen-2-ylethanone?

The InChIKey is VYUIOUPBFGKHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrFN2O2/c1-36-28-13-10-25(31)18-24(28)9-8-23-19-26(32)11-12-27(23)30-33-14-15-34(30)29(35)17-20-6-7-21-4-2-3-5-22(21)16-20/h2-7,10-13,16,18-19H,8-9,14-15,17H2,1H3.

What are the key properties of 1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-naphthalen-2-ylethanone?

1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-naphthalen-2-ylethanone has a molecular weight of 545.45 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-naphthalen-2-ylethanone is sourced from PubChem (CID 177313744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).