1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-(4-chlorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone

C25H22Cl2N2O3 — CID 162258906

About 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-(4-chlorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone

1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-(4-chlorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone (PubChem CID 162258906) has the molecular formula C25H22Cl2N2O3 and a molecular weight of 469.37 g/mol. Its IUPAC name is 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-(4-chlorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-(4-chlorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone
• PubChem CID: 162258906
• Molecular Formula: C25H22Cl2N2O3
• Molecular Weight: 469.37 g/mol
• Exact Mass: 468.10
• IUPAC Name: 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-(4-chlorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone
• SMILES: O=C(CC12CC(n3cnc(-c4ccc(Cl)cc4)c3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
• InChI: InChI=1S/C25H22Cl2N2O3/c26-16-3-1-15(2-4-16)19-10-29(14-28-19)25-11-24(12-25,13-25)9-21(31)23-8-20(30)18-7-17(27)5-6-22(18)32-23/h1-7,10,14,20,23,30H,8-9,11-13H2/t20-,23-,24?,25?/m1/s1
• InChIKey: ZYYUHTQSFDRSSW-DUIKKREESA-N
• XLogP: 5.58
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.37
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-(4-chlorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone?

The IUPAC name of 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-(4-chlorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone (CID 162258906) is 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-(4-chlorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone.

What is the SMILES notation for 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-(4-chlorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone?

The canonical SMILES for 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-(4-chlorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone is O=C(CC12CC(n3cnc(-c4ccc(Cl)cc4)c3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1.

What is the InChIKey of 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-(4-chlorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone?

The InChIKey is ZYYUHTQSFDRSSW-DUIKKREESA-N. The full InChI is InChI=1S/C25H22Cl2N2O3/c26-16-3-1-15(2-4-16)19-10-29(14-28-19)25-11-24(12-25,13-25)9-21(31)23-8-20(30)18-7-17(27)5-6-22(18)32-23/h1-7,10,14,20,23,30H,8-9,11-13H2/t20-,23-,24?,25?/m1/s1.

What are the key properties of 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-(4-chlorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone?

1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-(4-chlorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone has a molecular weight of 469.37 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-(4-chlorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone is sourced from PubChem (CID 162258906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).