3-[4-[9-[4-(3-butoxy-2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]-2-methylpropan-1-ol

C36H40O5 — CID 159370670

About 3-[4-[9-[4-(3-butoxy-2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]-2-methylpropan-1-ol

3-[4-[9-[4-(3-butoxy-2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]-2-methylpropan-1-ol (PubChem CID 159370670) has the molecular formula C36H40O5 and a molecular weight of 552.71 g/mol. Its IUPAC name is 3-[4-[9-[4-(3-butoxy-2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]-2-methylpropan-1-ol.

Molecular Properties

• Compound Name: 3-[4-[9-[4-(3-butoxy-2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]-2-methylpropan-1-ol
• PubChem CID: 159370670
• Molecular Formula: C36H40O5
• Molecular Weight: 552.71 g/mol
• Exact Mass: 552.29
• IUPAC Name: 3-[4-[9-[4-(3-butoxy-2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]-2-methylpropan-1-ol
• SMILES: CCCCOCC(O)COc1ccc(C2(c3ccc(OCC(C)CO)cc3)c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C36H40O5/c1-3-4-21-39-24-29(38)25-41-31-19-15-28(16-20-31)36(27-13-17-30(18-14-27)40-23-26(2)22-37)34-11-7-5-9-32(34)33-10-6-8-12-35(33)36/h5-20,26,29,37-38H,3-4,21-25H2,1-2H3
• InChIKey: XIPMHLWHWCTNJE-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 68.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.71
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[9-[4-(3-butoxy-2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]-2-methylpropan-1-ol?

The IUPAC name of 3-[4-[9-[4-(3-butoxy-2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]-2-methylpropan-1-ol (CID 159370670) is 3-[4-[9-[4-(3-butoxy-2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]-2-methylpropan-1-ol.

What is the SMILES notation for 3-[4-[9-[4-(3-butoxy-2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]-2-methylpropan-1-ol?

The canonical SMILES for 3-[4-[9-[4-(3-butoxy-2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]-2-methylpropan-1-ol is CCCCOCC(O)COc1ccc(C2(c3ccc(OCC(C)CO)cc3)c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 3-[4-[9-[4-(3-butoxy-2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]-2-methylpropan-1-ol?

The InChIKey is XIPMHLWHWCTNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O5/c1-3-4-21-39-24-29(38)25-41-31-19-15-28(16-20-31)36(27-13-17-30(18-14-27)40-23-26(2)22-37)34-11-7-5-9-32(34)33-10-6-8-12-35(33)36/h5-20,26,29,37-38H,3-4,21-25H2,1-2H3.

What are the key properties of 3-[4-[9-[4-(3-butoxy-2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]-2-methylpropan-1-ol?

3-[4-[9-[4-(3-butoxy-2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]-2-methylpropan-1-ol has a molecular weight of 552.71 g/mol, XLogP of 6.61, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[9-[4-(3-butoxy-2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]-2-methylpropan-1-ol is sourced from PubChem (CID 159370670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).