1-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one

C33H38Cl2N4O3 — CID 56677048

About 1-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one

1-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 56677048) has the molecular formula C33H38Cl2N4O3 and a molecular weight of 609.60 g/mol. Its IUPAC name is 1-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
• PubChem CID: 56677048
• Molecular Formula: C33H38Cl2N4O3
• Molecular Weight: 609.60 g/mol
• Exact Mass: 608.23
• IUPAC Name: 1-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
• SMILES: COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)CCN2CCN(C)CC2)c(OC(C)C)c1
• InChI: InChI=1S/C33H38Cl2N4O3/c1-22(2)42-29-21-27(41-4)13-14-28(29)33-36-31(23-5-9-25(34)10-6-23)32(24-7-11-26(35)12-8-24)39(33)30(40)15-16-38-19-17-37(3)18-20-38/h5-14,21-22,31-32H,15-20H2,1-4H3
• InChIKey: DKXHFFZMSYMRIM-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 57.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.60
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?

The IUPAC name of 1-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one (CID 56677048) is 1-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one.

What is the SMILES notation for 1-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?

The canonical SMILES for 1-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one is COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)CCN2CCN(C)CC2)c(OC(C)C)c1.

What is the InChIKey of 1-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?

The InChIKey is DKXHFFZMSYMRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38Cl2N4O3/c1-22(2)42-29-21-27(41-4)13-14-28(29)33-36-31(23-5-9-25(34)10-6-23)32(24-7-11-26(35)12-8-24)39(33)30(40)15-16-38-19-17-37(3)18-20-38/h5-14,21-22,31-32H,15-20H2,1-4H3.

What are the key properties of 1-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?

1-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 609.60 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 56677048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).