2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol

C28H39ClN2O5 — CID 143768214

About 2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol

2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 143768214) has the molecular formula C28H39ClN2O5 and a molecular weight of 519.08 g/mol. Its IUPAC name is 2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

• Compound Name: 2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
• PubChem CID: 143768214
• Molecular Formula: C28H39ClN2O5
• Molecular Weight: 519.08 g/mol
• Exact Mass: 518.25
• IUPAC Name: 2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
• SMILES: CN1CCN(CCOCCOc2ccc(Cc3cc(C4CC(O)CC(CO)O4)ccc3Cl)cc2)CC1
• InChI: InChI=1S/C28H39ClN2O5/c1-30-8-10-31(11-9-30)12-13-34-14-15-35-25-5-2-21(3-6-25)16-23-17-22(4-7-27(23)29)28-19-24(33)18-26(20-32)36-28/h2-7,17,24,26,28,32-33H,8-16,18-20H2,1H3
• InChIKey: WVUJPZSSQVMFMQ-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 74.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.08
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?

The IUPAC name of 2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol (CID 143768214) is 2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol.

What is the SMILES notation for 2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?

The canonical SMILES for 2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol is CN1CCN(CCOCCOc2ccc(Cc3cc(C4CC(O)CC(CO)O4)ccc3Cl)cc2)CC1.

What is the InChIKey of 2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?

The InChIKey is WVUJPZSSQVMFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN2O5/c1-30-8-10-31(11-9-30)12-13-34-14-15-35-25-5-2-21(3-6-25)16-23-17-22(4-7-27(23)29)28-19-24(33)18-26(20-32)36-28/h2-7,17,24,26,28,32-33H,8-16,18-20H2,1H3.

What are the key properties of 2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?

2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 519.08 g/mol, XLogP of 3.15, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 143768214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).