4-[2-[4-[4-hydroxy-5-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-2-methylpentan-2-yl]phenyl]propan-2-yl]phenol;propane

C39H50O4 — CID 144589117

About 4-[2-[4-[4-hydroxy-5-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-2-methylpentan-2-yl]phenyl]propan-2-yl]phenol;propane

4-[2-[4-[4-hydroxy-5-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-2-methylpentan-2-yl]phenyl]propan-2-yl]phenol;propane (PubChem CID 144589117) has the molecular formula C39H50O4 and a molecular weight of 582.83 g/mol. Its IUPAC name is 4-[2-[4-[4-hydroxy-5-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-2-methylpentan-2-yl]phenyl]propan-2-yl]phenol;propane.

Molecular Properties

• Compound Name: 4-[2-[4-[4-hydroxy-5-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-2-methylpentan-2-yl]phenyl]propan-2-yl]phenol;propane
• PubChem CID: 144589117
• Molecular Formula: C39H50O4
• Molecular Weight: 582.83 g/mol
• Exact Mass: 582.37
• IUPAC Name: 4-[2-[4-[4-hydroxy-5-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-2-methylpentan-2-yl]phenyl]propan-2-yl]phenol;propane
• SMILES: CC(C)(CC(O)COc1ccc(C(C)(C)c2ccc(O)cc2)cc1)c1ccc(C(C)(C)c2ccc(O)cc2)cc1.CCC
• InChI: InChI=1S/C36H42O4.C3H8/c1-34(2,25-7-9-26(10-8-25)35(3,4)27-11-17-30(37)18-12-27)23-32(39)24-40-33-21-15-29(16-22-33)36(5,6)28-13-19-31(38)20-14-28;1-3-2/h7-22,32,37-39H,23-24H2,1-6H3;3H2,1-2H3
• InChIKey: CTNIFEFKVXABQV-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 69.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.83
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-hydroxy-5-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-2-methylpentan-2-yl]phenyl]propan-2-yl]phenol;propane?

The IUPAC name of 4-[2-[4-[4-hydroxy-5-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-2-methylpentan-2-yl]phenyl]propan-2-yl]phenol;propane (CID 144589117) is 4-[2-[4-[4-hydroxy-5-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-2-methylpentan-2-yl]phenyl]propan-2-yl]phenol;propane.

What is the SMILES notation for 4-[2-[4-[4-hydroxy-5-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-2-methylpentan-2-yl]phenyl]propan-2-yl]phenol;propane?

The canonical SMILES for 4-[2-[4-[4-hydroxy-5-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-2-methylpentan-2-yl]phenyl]propan-2-yl]phenol;propane is CC(C)(CC(O)COc1ccc(C(C)(C)c2ccc(O)cc2)cc1)c1ccc(C(C)(C)c2ccc(O)cc2)cc1.CCC.

What is the InChIKey of 4-[2-[4-[4-hydroxy-5-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-2-methylpentan-2-yl]phenyl]propan-2-yl]phenol;propane?

The InChIKey is CTNIFEFKVXABQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O4.C3H8/c1-34(2,25-7-9-26(10-8-25)35(3,4)27-11-17-30(37)18-12-27)23-32(39)24-40-33-21-15-29(16-22-33)36(5,6)28-13-19-31(38)20-14-28;1-3-2/h7-22,32,37-39H,23-24H2,1-6H3;3H2,1-2H3.

What are the key properties of 4-[2-[4-[4-hydroxy-5-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-2-methylpentan-2-yl]phenyl]propan-2-yl]phenol;propane?

4-[2-[4-[4-hydroxy-5-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-2-methylpentan-2-yl]phenyl]propan-2-yl]phenol;propane has a molecular weight of 582.83 g/mol, XLogP of 9.27, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[4-hydroxy-5-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-2-methylpentan-2-yl]phenyl]propan-2-yl]phenol;propane is sourced from PubChem (CID 144589117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).