2-[[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-[2-tert-butyl-4-(2-phenylpropan-2-yl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol

C43H56O4 — CID 68995362

IUPAC2-[[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-[2-tert-butyl-4-(2-phenylpropan-2-yl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCC(C)(C)c1cc(C(C)(C)c2ccccc2)ccc1OC(c1ccc(C(C)(C)c2ccccc2)cc1C(C)(C)C)C(CO)(CO)CO
InChIInChI=1S/C43H56O4/c1-39(2,3)35-25-32(41(7,8)30-17-13-11-14-18-30)21-23-34(35)38(43(27-44,28-45)29-46)47-37-24-22-33(26-36(37)40(4,5)6)42(9,10)31-19-15-12-16-20-31/h11-26,38,44-46H,27-29H2,1-10H3
InChIKeyRZTKHOLHCOAFSL-UHFFFAOYSA-N
MW636.92 g/mol
LogP9.02
Rot. Bonds11

About 2-[[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-[2-tert-butyl-4-(2-phenylpropan-2-yl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol

2-[[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-[2-tert-butyl-4-(2-phenylpropan-2-yl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 68995362) has the molecular formula C43H56O4 and a molecular weight of 636.92 g/mol. Its IUPAC name is 2-[[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-[2-tert-butyl-4-(2-phenylpropan-2-yl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-[2-tert-butyl-4-(2-phenylpropan-2-yl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID68995362
Molecular FormulaC43H56O4
Molecular Weight636.92 g/mol
Exact Mass636.42
IUPAC Name2-[[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-[2-tert-butyl-4-(2-phenylpropan-2-yl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCC(C)(C)c1cc(C(C)(C)c2ccccc2)ccc1OC(c1ccc(C(C)(C)c2ccccc2)cc1C(C)(C)C)C(CO)(CO)CO
InChIInChI=1S/C43H56O4/c1-39(2,3)35-25-32(41(7,8)30-17-13-11-14-18-30)21-23-34(35)38(43(27-44,28-45)29-46)47-37-24-22-33(26-36(37)40(4,5)6)42(9,10)31-19-15-12-16-20-31/h11-26,38,44-46H,27-29H2,1-10H3
InChIKeyRZTKHOLHCOAFSL-UHFFFAOYSA-N
XLogP9.02
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.92
LogP ≤ 59.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-[2-tert-butyl-4-(2-phenylpropan-2-yl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol with MolForge

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Related Compounds

2-[(2,4-ditert-butylphenoxy)-(2,4-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphoric acid
CID 69284409
2-[(5-tert-butyl-2,3,4-triphenylphenoxy)-(5-tert-butyl-2,3,4-triphenylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 175169933
2-[[2-(2,6-ditert-butylphenyl)-4-methylphenoxy]-[2-(2,6-ditert-butylphenyl)-4-methylphenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 170156837
bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite
CID 158272519
2-(3-tert-butyl-4-methoxyphenyl)-2-methylpropan-1-ol
CID 82129591
3-[4-[2-[4-(3-hydroxy-1-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-1-ol
CID 3035140
[4-(2-phenylpropan-2-yl)phenoxy]methanediol
CID 134502712
bis(2-tert-butyl-4-(2-phenylpropan-2-yl)phenolate);hexakis(propan-2-olate);bis(titanium(4+))
CID 139164044
bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-tert-butylphosphane
CID 162462392
[2-tert-butyl-4-[2-(3-tert-butyl-4-carbonobromidoyloxyphenyl)propan-2-yl]phenyl] carbonobromidate
CID 139838812
[2,4-bis(2-phenylpropan-2-yl)phenyl] methyl [4-(2-phenylpropan-2-yl)phenyl] phosphite
CID 58388390
2-phenylpropan-2-ylbenzene
CID 13065

Frequently Asked Questions

What is the IUPAC name of 2-[[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-[2-tert-butyl-4-(2-phenylpropan-2-yl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-[2-tert-butyl-4-(2-phenylpropan-2-yl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol (CID 68995362) is 2-[[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-[2-tert-butyl-4-(2-phenylpropan-2-yl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-[2-tert-butyl-4-(2-phenylpropan-2-yl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-[2-tert-butyl-4-(2-phenylpropan-2-yl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol is CC(C)(C)c1cc(C(C)(C)c2ccccc2)ccc1OC(c1ccc(C(C)(C)c2ccccc2)cc1C(C)(C)C)C(CO)(CO)CO.
What is the InChIKey of 2-[[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-[2-tert-butyl-4-(2-phenylpropan-2-yl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is RZTKHOLHCOAFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56O4/c1-39(2,3)35-25-32(41(7,8)30-17-13-11-14-18-30)21-23-34(35)38(43(27-44,28-45)29-46)47-37-24-22-33(26-36(37)40(4,5)6)42(9,10)31-19-15-12-16-20-31/h11-26,38,44-46H,27-29H2,1-10H3.
What are the key properties of 2-[[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-[2-tert-butyl-4-(2-phenylpropan-2-yl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol?
2-[[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-[2-tert-butyl-4-(2-phenylpropan-2-yl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 636.92 g/mol, XLogP of 9.02, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-[2-tert-butyl-4-(2-phenylpropan-2-yl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 68995362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).