4-[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-(3,4-dichlorophenyl)butan-2-one

C26H26Cl2N2O2 — CID 167566125

About 4-[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-(3,4-dichlorophenyl)butan-2-one

4-[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-(3,4-dichlorophenyl)butan-2-one (PubChem CID 167566125) has the molecular formula C26H26Cl2N2O2 and a molecular weight of 469.41 g/mol. Its IUPAC name is 4-[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-(3,4-dichlorophenyl)butan-2-one.

Molecular Properties

• Compound Name: 4-[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-(3,4-dichlorophenyl)butan-2-one
• PubChem CID: 167566125
• Molecular Formula: C26H26Cl2N2O2
• Molecular Weight: 469.41 g/mol
• Exact Mass: 468.14
• IUPAC Name: 4-[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-(3,4-dichlorophenyl)butan-2-one
• SMILES: O=C(CCc1cc(-c2cn3c(n2)CCC3)ccc1OC1CCC1)Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H26Cl2N2O2/c27-22-10-6-17(14-23(22)28)13-20(31)9-7-19-15-18(8-11-25(19)32-21-3-1-4-21)24-16-30-12-2-5-26(30)29-24/h6,8,10-11,14-16,21H,1-5,7,9,12-13H2
• InChIKey: KSFNDQRHOZBBOJ-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.41
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-(3,4-dichlorophenyl)butan-2-one?

The IUPAC name of 4-[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-(3,4-dichlorophenyl)butan-2-one (CID 167566125) is 4-[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-(3,4-dichlorophenyl)butan-2-one.

What is the SMILES notation for 4-[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-(3,4-dichlorophenyl)butan-2-one?

The canonical SMILES for 4-[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-(3,4-dichlorophenyl)butan-2-one is O=C(CCc1cc(-c2cn3c(n2)CCC3)ccc1OC1CCC1)Cc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 4-[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-(3,4-dichlorophenyl)butan-2-one?

The InChIKey is KSFNDQRHOZBBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O2/c27-22-10-6-17(14-23(22)28)13-20(31)9-7-19-15-18(8-11-25(19)32-21-3-1-4-21)24-16-30-12-2-5-26(30)29-24/h6,8,10-11,14-16,21H,1-5,7,9,12-13H2.

What are the key properties of 4-[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-(3,4-dichlorophenyl)butan-2-one?

4-[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-(3,4-dichlorophenyl)butan-2-one has a molecular weight of 469.41 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-(3,4-dichlorophenyl)butan-2-one is sourced from PubChem (CID 167566125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).