3-(3,4-dichlorophenyl)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one

C29H32Cl2N2O3 — CID 73354205

About 3-(3,4-dichlorophenyl)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one

3-(3,4-dichlorophenyl)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one (PubChem CID 73354205) has the molecular formula C29H32Cl2N2O3 and a molecular weight of 527.49 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 3-(3,4-dichlorophenyl)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one
• PubChem CID: 73354205
• Molecular Formula: C29H32Cl2N2O3
• Molecular Weight: 527.49 g/mol
• Exact Mass: 526.18
• IUPAC Name: 3-(3,4-dichlorophenyl)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one
• SMILES: Cc1ccccc1N1CCN(C[C@@H](O)COc2ccccc2C(=O)CCc2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C29H32Cl2N2O3/c1-21-6-2-4-8-27(21)33-16-14-32(15-17-33)19-23(34)20-36-29-9-5-3-7-24(29)28(35)13-11-22-10-12-25(30)26(31)18-22/h2-10,12,18,23,34H,11,13-17,19-20H2,1H3/t23-/m1/s1
• InChIKey: HOBUBSDXJVENDS-HSZRJFAPSA-N
• XLogP: 5.68
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.49
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one?

The IUPAC name of 3-(3,4-dichlorophenyl)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one (CID 73354205) is 3-(3,4-dichlorophenyl)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one.

What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one?

The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one is Cc1ccccc1N1CCN(C[C@@H](O)COc2ccccc2C(=O)CCc2ccc(Cl)c(Cl)c2)CC1.

What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one?

The InChIKey is HOBUBSDXJVENDS-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H32Cl2N2O3/c1-21-6-2-4-8-27(21)33-16-14-32(15-17-33)19-23(34)20-36-29-9-5-3-7-24(29)28(35)13-11-22-10-12-25(30)26(31)18-22/h2-10,12,18,23,34H,11,13-17,19-20H2,1H3/t23-/m1/s1.

What are the key properties of 3-(3,4-dichlorophenyl)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one?

3-(3,4-dichlorophenyl)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one has a molecular weight of 527.49 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dichlorophenyl)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one is sourced from PubChem (CID 73354205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).