4-[3-[4-[2-[4-[3-(4-formylphenoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]benzaldehyde

C35H36O8 — CID 100967393

About 4-[3-[4-[2-[4-[3-(4-formylphenoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]benzaldehyde

4-[3-[4-[2-[4-[3-(4-formylphenoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]benzaldehyde (PubChem CID 100967393) has the molecular formula C35H36O8 and a molecular weight of 584.67 g/mol. Its IUPAC name is 4-[3-[4-[2-[4-[3-(4-formylphenoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]benzaldehyde.

Molecular Properties

• Compound Name: 4-[3-[4-[2-[4-[3-(4-formylphenoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]benzaldehyde
• PubChem CID: 100967393
• Molecular Formula: C35H36O8
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.24
• IUPAC Name: 4-[3-[4-[2-[4-[3-(4-formylphenoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]benzaldehyde
• SMILES: CC(C)(c1ccc(OCC(O)COc2ccc(C=O)cc2)cc1)c1ccc(OCC(O)COc2ccc(C=O)cc2)cc1
• InChI: InChI=1S/C35H36O8/c1-35(2,27-7-15-33(16-8-27)42-23-29(38)21-40-31-11-3-25(19-36)4-12-31)28-9-17-34(18-10-28)43-24-30(39)22-41-32-13-5-26(20-37)6-14-32/h3-20,29-30,38-39H,21-24H2,1-2H3
• InChIKey: ARUGOJYLQZOHTF-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2-[4-[3-(4-formylphenoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]benzaldehyde?

The IUPAC name of 4-[3-[4-[2-[4-[3-(4-formylphenoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]benzaldehyde (CID 100967393) is 4-[3-[4-[2-[4-[3-(4-formylphenoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]benzaldehyde.

What is the SMILES notation for 4-[3-[4-[2-[4-[3-(4-formylphenoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]benzaldehyde?

The canonical SMILES for 4-[3-[4-[2-[4-[3-(4-formylphenoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]benzaldehyde is CC(C)(c1ccc(OCC(O)COc2ccc(C=O)cc2)cc1)c1ccc(OCC(O)COc2ccc(C=O)cc2)cc1.

What is the InChIKey of 4-[3-[4-[2-[4-[3-(4-formylphenoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]benzaldehyde?

The InChIKey is ARUGOJYLQZOHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O8/c1-35(2,27-7-15-33(16-8-27)42-23-29(38)21-40-31-11-3-25(19-36)4-12-31)28-9-17-34(18-10-28)43-24-30(39)22-41-32-13-5-26(20-37)6-14-32/h3-20,29-30,38-39H,21-24H2,1-2H3.

What are the key properties of 4-[3-[4-[2-[4-[3-(4-formylphenoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]benzaldehyde?

4-[3-[4-[2-[4-[3-(4-formylphenoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]benzaldehyde has a molecular weight of 584.67 g/mol, XLogP of 5.27, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[2-[4-[3-(4-formylphenoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]benzaldehyde is sourced from PubChem (CID 100967393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).