5-chloro-2-hydroxy-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)-2-phenylpropoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde

C36H38ClNO5 — CID 139537131

About 5-chloro-2-hydroxy-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)-2-phenylpropoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde

5-chloro-2-hydroxy-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)-2-phenylpropoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde (PubChem CID 139537131) has the molecular formula C36H38ClNO5 and a molecular weight of 600.16 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)-2-phenylpropoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde.

Molecular Properties

• Compound Name: 5-chloro-2-hydroxy-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)-2-phenylpropoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde
• PubChem CID: 139537131
• Molecular Formula: C36H38ClNO5
• Molecular Weight: 600.16 g/mol
• Exact Mass: 599.24
• IUPAC Name: 5-chloro-2-hydroxy-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)-2-phenylpropoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde
• SMILES: Cc1c(COc2cc(O)c(C=O)cc2Cl)cccc1-c1cccc(OCC(CN2CCC(O)CC2)c2ccccc2)c1C
• InChI: InChI=1S/C36H38ClNO5/c1-24-27(22-43-36-19-34(41)28(21-39)18-33(36)37)10-6-11-31(24)32-12-7-13-35(25(32)2)42-23-29(26-8-4-3-5-9-26)20-38-16-14-30(40)15-17-38/h3-13,18-19,21,29-30,40-41H,14-17,20,22-23H2,1-2H3
• InChIKey: DOTSTCKLCSHFCO-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.16
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hydroxy-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)-2-phenylpropoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde?

The IUPAC name of 5-chloro-2-hydroxy-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)-2-phenylpropoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde (CID 139537131) is 5-chloro-2-hydroxy-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)-2-phenylpropoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde.

What is the SMILES notation for 5-chloro-2-hydroxy-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)-2-phenylpropoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde?

The canonical SMILES for 5-chloro-2-hydroxy-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)-2-phenylpropoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde is Cc1c(COc2cc(O)c(C=O)cc2Cl)cccc1-c1cccc(OCC(CN2CCC(O)CC2)c2ccccc2)c1C.

What is the InChIKey of 5-chloro-2-hydroxy-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)-2-phenylpropoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde?

The InChIKey is DOTSTCKLCSHFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClNO5/c1-24-27(22-43-36-19-34(41)28(21-39)18-33(36)37)10-6-11-31(24)32-12-7-13-35(25(32)2)42-23-29(26-8-4-3-5-9-26)20-38-16-14-30(40)15-17-38/h3-13,18-19,21,29-30,40-41H,14-17,20,22-23H2,1-2H3.

What are the key properties of 5-chloro-2-hydroxy-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)-2-phenylpropoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde?

5-chloro-2-hydroxy-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)-2-phenylpropoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde has a molecular weight of 600.16 g/mol, XLogP of 7.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-hydroxy-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)-2-phenylpropoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde is sourced from PubChem (CID 139537131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).