1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)propan-2-one

C30H33ClN2O5 — CID 159831282

About 1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)propan-2-one

1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)propan-2-one (PubChem CID 159831282) has the molecular formula C30H33ClN2O5 and a molecular weight of 537.06 g/mol. Its IUPAC name is 1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)propan-2-one
• PubChem CID: 159831282
• Molecular Formula: C30H33ClN2O5
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.21
• IUPAC Name: 1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)propan-2-one
• SMILES: COc1ccc(CC(=O)Cc2ccc(N3CCN(C(=O)Cc4c(Cl)cc(OC)cc4OC)CC3)cc2)cc1
• InChI: InChI=1S/C30H33ClN2O5/c1-36-25-10-6-22(7-11-25)17-24(34)16-21-4-8-23(9-5-21)32-12-14-33(15-13-32)30(35)20-27-28(31)18-26(37-2)19-29(27)38-3/h4-11,18-19H,12-17,20H2,1-3H3
• InChIKey: NNMLUPUSSZFLDE-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)propan-2-one?

The IUPAC name of 1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)propan-2-one (CID 159831282) is 1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)propan-2-one.

What is the SMILES notation for 1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)propan-2-one?

The canonical SMILES for 1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)propan-2-one is COc1ccc(CC(=O)Cc2ccc(N3CCN(C(=O)Cc4c(Cl)cc(OC)cc4OC)CC3)cc2)cc1.

What is the InChIKey of 1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)propan-2-one?

The InChIKey is NNMLUPUSSZFLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O5/c1-36-25-10-6-22(7-11-25)17-24(34)16-21-4-8-23(9-5-21)32-12-14-33(15-13-32)30(35)20-27-28(31)18-26(37-2)19-29(27)38-3/h4-11,18-19H,12-17,20H2,1-3H3.

What are the key properties of 1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)propan-2-one?

1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)propan-2-one has a molecular weight of 537.06 g/mol, XLogP of 4.61, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)propan-2-one is sourced from PubChem (CID 159831282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).