2-[[2-(2,6-ditert-butylphenyl)-4-methylphenoxy]-[2-(2,6-ditert-butylphenyl)-4-methylphenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol

C47H64O4 — CID 170156837

IUPAC2-[[2-(2,6-ditert-butylphenyl)-4-methylphenoxy]-[2-(2,6-ditert-butylphenyl)-4-methylphenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCc1ccc(OC(c2ccc(C)cc2-c2c(C(C)(C)C)cccc2C(C)(C)C)C(CO)(CO)CO)c(-c2c(C(C)(C)C)cccc2C(C)(C)C)c1
InChIInChI=1S/C47H64O4/c1-30-21-23-32(33(25-30)40-35(43(3,4)5)17-15-18-36(40)44(6,7)8)42(47(27-48,28-49)29-50)51-39-24-22-31(2)26-34(39)41-37(45(9,10)11)19-16-20-38(41)46(12,13)14/h15-26,42,48-50H,27-29H2,1-14H3
InChIKeyZGUIZXYXNOLCEB-UHFFFAOYSA-N
MW693.02 g/mol
LogP10.91
Rot. Bonds9

About 2-[[2-(2,6-ditert-butylphenyl)-4-methylphenoxy]-[2-(2,6-ditert-butylphenyl)-4-methylphenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol

2-[[2-(2,6-ditert-butylphenyl)-4-methylphenoxy]-[2-(2,6-ditert-butylphenyl)-4-methylphenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 170156837) has the molecular formula C47H64O4 and a molecular weight of 693.02 g/mol. Its IUPAC name is 2-[[2-(2,6-ditert-butylphenyl)-4-methylphenoxy]-[2-(2,6-ditert-butylphenyl)-4-methylphenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[2-(2,6-ditert-butylphenyl)-4-methylphenoxy]-[2-(2,6-ditert-butylphenyl)-4-methylphenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID170156837
Molecular FormulaC47H64O4
Molecular Weight693.02 g/mol
Exact Mass692.48
IUPAC Name2-[[2-(2,6-ditert-butylphenyl)-4-methylphenoxy]-[2-(2,6-ditert-butylphenyl)-4-methylphenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCc1ccc(OC(c2ccc(C)cc2-c2c(C(C)(C)C)cccc2C(C)(C)C)C(CO)(CO)CO)c(-c2c(C(C)(C)C)cccc2C(C)(C)C)c1
InChIInChI=1S/C47H64O4/c1-30-21-23-32(33(25-30)40-35(43(3,4)5)17-15-18-36(40)44(6,7)8)42(47(27-48,28-49)29-50)51-39-24-22-31(2)26-34(39)41-37(45(9,10)11)19-16-20-38(41)46(12,13)14/h15-26,42,48-50H,27-29H2,1-14H3
InChIKeyZGUIZXYXNOLCEB-UHFFFAOYSA-N
XLogP10.91
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.02
LogP ≤ 510.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-ditert-butylphenyl)-4-methylphenoxy]-[2-(2,6-ditert-butylphenyl)-4-methylphenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[[2-(2,6-ditert-butylphenyl)-4-methylphenoxy]-[2-(2,6-ditert-butylphenyl)-4-methylphenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol (CID 170156837) is 2-[[2-(2,6-ditert-butylphenyl)-4-methylphenoxy]-[2-(2,6-ditert-butylphenyl)-4-methylphenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[2-(2,6-ditert-butylphenyl)-4-methylphenoxy]-[2-(2,6-ditert-butylphenyl)-4-methylphenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[[2-(2,6-ditert-butylphenyl)-4-methylphenoxy]-[2-(2,6-ditert-butylphenyl)-4-methylphenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol is Cc1ccc(OC(c2ccc(C)cc2-c2c(C(C)(C)C)cccc2C(C)(C)C)C(CO)(CO)CO)c(-c2c(C(C)(C)C)cccc2C(C)(C)C)c1.
What is the InChIKey of 2-[[2-(2,6-ditert-butylphenyl)-4-methylphenoxy]-[2-(2,6-ditert-butylphenyl)-4-methylphenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is ZGUIZXYXNOLCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H64O4/c1-30-21-23-32(33(25-30)40-35(43(3,4)5)17-15-18-36(40)44(6,7)8)42(47(27-48,28-49)29-50)51-39-24-22-31(2)26-34(39)41-37(45(9,10)11)19-16-20-38(41)46(12,13)14/h15-26,42,48-50H,27-29H2,1-14H3.
What are the key properties of 2-[[2-(2,6-ditert-butylphenyl)-4-methylphenoxy]-[2-(2,6-ditert-butylphenyl)-4-methylphenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol?
2-[[2-(2,6-ditert-butylphenyl)-4-methylphenoxy]-[2-(2,6-ditert-butylphenyl)-4-methylphenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 693.02 g/mol, XLogP of 10.91, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-ditert-butylphenyl)-4-methylphenoxy]-[2-(2,6-ditert-butylphenyl)-4-methylphenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 170156837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).