3-[4-[2-[4-(3-hydroxy-1-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-1-ol

C33H36O6 — CID 3035140

About 3-[4-[2-[4-(3-hydroxy-1-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-1-ol

3-[4-[2-[4-(3-hydroxy-1-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-1-ol (PubChem CID 3035140) has the molecular formula C33H36O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is 3-[4-[2-[4-(3-hydroxy-1-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-1-ol.

Molecular Properties

• Compound Name: 3-[4-[2-[4-(3-hydroxy-1-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-1-ol
• PubChem CID: 3035140
• Molecular Formula: C33H36O6
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.25
• IUPAC Name: 3-[4-[2-[4-(3-hydroxy-1-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-1-ol
• SMILES: CC(C)(c1ccc(OC(CCO)Oc2ccccc2)cc1)c1ccc(OC(CCO)Oc2ccccc2)cc1
• InChI: InChI=1S/C33H36O6/c1-33(2,25-13-17-29(18-14-25)38-31(21-23-34)36-27-9-5-3-6-10-27)26-15-19-30(20-16-26)39-32(22-24-35)37-28-11-7-4-8-12-28/h3-20,31-32,34-35H,21-24H2,1-2H3
• InChIKey: YBWDVHOJEYPZBX-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(3-hydroxy-1-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-1-ol?

The IUPAC name of 3-[4-[2-[4-(3-hydroxy-1-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-1-ol (CID 3035140) is 3-[4-[2-[4-(3-hydroxy-1-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-1-ol.

What is the SMILES notation for 3-[4-[2-[4-(3-hydroxy-1-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-1-ol?

The canonical SMILES for 3-[4-[2-[4-(3-hydroxy-1-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-1-ol is CC(C)(c1ccc(OC(CCO)Oc2ccccc2)cc1)c1ccc(OC(CCO)Oc2ccccc2)cc1.

What is the InChIKey of 3-[4-[2-[4-(3-hydroxy-1-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-1-ol?

The InChIKey is YBWDVHOJEYPZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O6/c1-33(2,25-13-17-29(18-14-25)38-31(21-23-34)36-27-9-5-3-6-10-27)26-15-19-30(20-16-26)39-32(22-24-35)37-28-11-7-4-8-12-28/h3-20,31-32,34-35H,21-24H2,1-2H3.

What are the key properties of 3-[4-[2-[4-(3-hydroxy-1-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-1-ol?

3-[4-[2-[4-(3-hydroxy-1-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-1-ol has a molecular weight of 528.65 g/mol, XLogP of 6.35, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-(3-hydroxy-1-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-1-ol is sourced from PubChem (CID 3035140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).