4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-3-[3-[4-(4-formylphenyl)piperazin-1-yl]phenyl]pyrrole-2-carbaldehyde

C32H32ClN3O4 — CID 135266263

About 4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-3-[3-[4-(4-formylphenyl)piperazin-1-yl]phenyl]pyrrole-2-carbaldehyde

4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-3-[3-[4-(4-formylphenyl)piperazin-1-yl]phenyl]pyrrole-2-carbaldehyde (PubChem CID 135266263) has the molecular formula C32H32ClN3O4 and a molecular weight of 558.08 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-3-[3-[4-(4-formylphenyl)piperazin-1-yl]phenyl]pyrrole-2-carbaldehyde.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-3-[3-[4-(4-formylphenyl)piperazin-1-yl]phenyl]pyrrole-2-carbaldehyde
• PubChem CID: 135266263
• Molecular Formula: C32H32ClN3O4
• Molecular Weight: 558.08 g/mol
• Exact Mass: 557.21
• IUPAC Name: 4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-3-[3-[4-(4-formylphenyl)piperazin-1-yl]phenyl]pyrrole-2-carbaldehyde
• SMILES: O=Cc1ccc(N2CCN(c3cccc(-c4c(-c5ccc(Cl)cc5)cn(CC[C@H](O)CO)c4C=O)c3)CC2)cc1
• InChI: InChI=1S/C32H32ClN3O4/c33-26-8-6-24(7-9-26)30-19-36(13-12-29(40)21-38)31(22-39)32(30)25-2-1-3-28(18-25)35-16-14-34(15-17-35)27-10-4-23(20-37)5-11-27/h1-11,18-20,22,29,38,40H,12-17,21H2/t29-/m0/s1
• InChIKey: GLPDFPQWCCMMHH-LJAQVGFWSA-N
• XLogP: 5.17
• TPSA: 86.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.08
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-3-[3-[4-(4-formylphenyl)piperazin-1-yl]phenyl]pyrrole-2-carbaldehyde?

The IUPAC name of 4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-3-[3-[4-(4-formylphenyl)piperazin-1-yl]phenyl]pyrrole-2-carbaldehyde (CID 135266263) is 4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-3-[3-[4-(4-formylphenyl)piperazin-1-yl]phenyl]pyrrole-2-carbaldehyde.

What is the SMILES notation for 4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-3-[3-[4-(4-formylphenyl)piperazin-1-yl]phenyl]pyrrole-2-carbaldehyde?

The canonical SMILES for 4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-3-[3-[4-(4-formylphenyl)piperazin-1-yl]phenyl]pyrrole-2-carbaldehyde is O=Cc1ccc(N2CCN(c3cccc(-c4c(-c5ccc(Cl)cc5)cn(CC[C@H](O)CO)c4C=O)c3)CC2)cc1.

What is the InChIKey of 4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-3-[3-[4-(4-formylphenyl)piperazin-1-yl]phenyl]pyrrole-2-carbaldehyde?

The InChIKey is GLPDFPQWCCMMHH-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H32ClN3O4/c33-26-8-6-24(7-9-26)30-19-36(13-12-29(40)21-38)31(22-39)32(30)25-2-1-3-28(18-25)35-16-14-34(15-17-35)27-10-4-23(20-37)5-11-27/h1-11,18-20,22,29,38,40H,12-17,21H2/t29-/m0/s1.

What are the key properties of 4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-3-[3-[4-(4-formylphenyl)piperazin-1-yl]phenyl]pyrrole-2-carbaldehyde?

4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-3-[3-[4-(4-formylphenyl)piperazin-1-yl]phenyl]pyrrole-2-carbaldehyde has a molecular weight of 558.08 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-3-[3-[4-(4-formylphenyl)piperazin-1-yl]phenyl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 135266263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).