2-[[2,4-bis(2-propan-2-ylphenyl)phenoxy]-[2,4-bis(2-propan-2-ylphenyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol

C53H60O4 — CID 121482164

About 2-[[2,4-bis(2-propan-2-ylphenyl)phenoxy]-[2,4-bis(2-propan-2-ylphenyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol

2-[[2,4-bis(2-propan-2-ylphenyl)phenoxy]-[2,4-bis(2-propan-2-ylphenyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 121482164) has the molecular formula C53H60O4 and a molecular weight of 761.06 g/mol. Its IUPAC name is 2-[[2,4-bis(2-propan-2-ylphenyl)phenoxy]-[2,4-bis(2-propan-2-ylphenyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

• Compound Name: 2-[[2,4-bis(2-propan-2-ylphenyl)phenoxy]-[2,4-bis(2-propan-2-ylphenyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol
• PubChem CID: 121482164
• Molecular Formula: C53H60O4
• Molecular Weight: 761.06 g/mol
• Exact Mass: 760.45
• IUPAC Name: 2-[[2,4-bis(2-propan-2-ylphenyl)phenoxy]-[2,4-bis(2-propan-2-ylphenyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol
• SMILES: CC(C)c1ccccc1-c1ccc(OC(c2ccc(-c3ccccc3C(C)C)cc2-c2ccccc2C(C)C)C(CO)(CO)CO)c(-c2ccccc2C(C)C)c1
• InChI: InChI=1S/C53H60O4/c1-34(2)40-17-9-13-21-44(40)38-25-27-48(49(29-38)46-23-15-11-19-42(46)36(5)6)52(53(31-54,32-55)33-56)57-51-28-26-39(45-22-14-10-18-41(45)35(3)4)30-50(51)47-24-16-12-20-43(47)37(7)8/h9-30,34-37,52,54-56H,31-33H2,1-8H3
• InChIKey: WOZPARVEFGHVIK-UHFFFAOYSA-N
• XLogP: 12.93
• TPSA: 69.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.06
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-bis(2-propan-2-ylphenyl)phenoxy]-[2,4-bis(2-propan-2-ylphenyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol?

The IUPAC name of 2-[[2,4-bis(2-propan-2-ylphenyl)phenoxy]-[2,4-bis(2-propan-2-ylphenyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol (CID 121482164) is 2-[[2,4-bis(2-propan-2-ylphenyl)phenoxy]-[2,4-bis(2-propan-2-ylphenyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol.

What is the SMILES notation for 2-[[2,4-bis(2-propan-2-ylphenyl)phenoxy]-[2,4-bis(2-propan-2-ylphenyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol?

The canonical SMILES for 2-[[2,4-bis(2-propan-2-ylphenyl)phenoxy]-[2,4-bis(2-propan-2-ylphenyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol is CC(C)c1ccccc1-c1ccc(OC(c2ccc(-c3ccccc3C(C)C)cc2-c2ccccc2C(C)C)C(CO)(CO)CO)c(-c2ccccc2C(C)C)c1.

What is the InChIKey of 2-[[2,4-bis(2-propan-2-ylphenyl)phenoxy]-[2,4-bis(2-propan-2-ylphenyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol?

The InChIKey is WOZPARVEFGHVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60O4/c1-34(2)40-17-9-13-21-44(40)38-25-27-48(49(29-38)46-23-15-11-19-42(46)36(5)6)52(53(31-54,32-55)33-56)57-51-28-26-39(45-22-14-10-18-41(45)35(3)4)30-50(51)47-24-16-12-20-43(47)37(7)8/h9-30,34-37,52,54-56H,31-33H2,1-8H3.

What are the key properties of 2-[[2,4-bis(2-propan-2-ylphenyl)phenoxy]-[2,4-bis(2-propan-2-ylphenyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol?

2-[[2,4-bis(2-propan-2-ylphenyl)phenoxy]-[2,4-bis(2-propan-2-ylphenyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 761.06 g/mol, XLogP of 12.93, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,4-bis(2-propan-2-ylphenyl)phenoxy]-[2,4-bis(2-propan-2-ylphenyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 121482164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).