2-(hydroxymethyl)-2-[1,1,2-tris(4-methylphenyl)ethyl]propane-1,3-diol

C27H32O3 — CID 175442713

IUPAC2-(hydroxymethyl)-2-[1,1,2-tris(4-methylphenyl)ethyl]propane-1,3-diol
SMILESCc1ccc(CC(c2ccc(C)cc2)(c2ccc(C)cc2)C(CO)(CO)CO)cc1
InChIInChI=1S/C27H32O3/c1-20-4-10-23(11-5-20)16-27(26(17-28,18-29)19-30,24-12-6-21(2)7-13-24)25-14-8-22(3)9-15-25/h4-15,28-30H,16-19H2,1-3H3
InChIKeyLJWMUUSMHKPGBA-UHFFFAOYSA-N
MW404.55 g/mol
LogP4.10
Rot. Bonds8

About 2-(hydroxymethyl)-2-[1,1,2-tris(4-methylphenyl)ethyl]propane-1,3-diol

2-(hydroxymethyl)-2-[1,1,2-tris(4-methylphenyl)ethyl]propane-1,3-diol (PubChem CID 175442713) has the molecular formula C27H32O3 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[1,1,2-tris(4-methylphenyl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[1,1,2-tris(4-methylphenyl)ethyl]propane-1,3-diol
PubChem CID175442713
Molecular FormulaC27H32O3
Molecular Weight404.55 g/mol
Exact Mass404.24
IUPAC Name2-(hydroxymethyl)-2-[1,1,2-tris(4-methylphenyl)ethyl]propane-1,3-diol
SMILESCc1ccc(CC(c2ccc(C)cc2)(c2ccc(C)cc2)C(CO)(CO)CO)cc1
InChIInChI=1S/C27H32O3/c1-20-4-10-23(11-5-20)16-27(26(17-28,18-29)19-30,24-12-6-21(2)7-13-24)25-14-8-22(3)9-15-25/h4-15,28-30H,16-19H2,1-3H3
InChIKeyLJWMUUSMHKPGBA-UHFFFAOYSA-N
XLogP4.10
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-2,3-bis(4-methylphenyl)propan-1-ol
CID 18723694
2-methyl-2-[(4-methylphenyl)methyl]propane-1,3-diol
CID 54018916
2,2-bis[(4-tert-butylphenyl)methyl]propane-1,3-diol
CID 11057694
1-[2,2-bis(chloromethyl)-3-(4-methylphenyl)propyl]-4-methylbenzene
CID 134888789
1-[1-chloro-2-(chloromethyl)-3-(4-methylphenyl)propan-2-yl]-4-methylbenzene
CID 79448356
(4-methylphenyl)methanol
CID 138734499
3-[(4-methylphenyl)methyl]pentan-3-ol
CID 60799364
2,2-difluoro-2-(4-methylphenyl)ethanol;ethane
CID 143007917
2-(4-methoxyphenyl)-1-(4-methylphenyl)propan-2-ol
CID 60798775
2-butyl-2-(4-methylphenyl)propane-1,3-diol
CID 79449599
ethane;1-methyl-4-(2,2,2-trifluoroethyl)benzene
CID 143144792
1-[2,2-bis(bromomethyl)butyl]-4-methylbenzene
CID 79455954

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[1,1,2-tris(4-methylphenyl)ethyl]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[1,1,2-tris(4-methylphenyl)ethyl]propane-1,3-diol (CID 175442713) is 2-(hydroxymethyl)-2-[1,1,2-tris(4-methylphenyl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[1,1,2-tris(4-methylphenyl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[1,1,2-tris(4-methylphenyl)ethyl]propane-1,3-diol is Cc1ccc(CC(c2ccc(C)cc2)(c2ccc(C)cc2)C(CO)(CO)CO)cc1.
What is the InChIKey of 2-(hydroxymethyl)-2-[1,1,2-tris(4-methylphenyl)ethyl]propane-1,3-diol?
The InChIKey is LJWMUUSMHKPGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O3/c1-20-4-10-23(11-5-20)16-27(26(17-28,18-29)19-30,24-12-6-21(2)7-13-24)25-14-8-22(3)9-15-25/h4-15,28-30H,16-19H2,1-3H3.
What are the key properties of 2-(hydroxymethyl)-2-[1,1,2-tris(4-methylphenyl)ethyl]propane-1,3-diol?
2-(hydroxymethyl)-2-[1,1,2-tris(4-methylphenyl)ethyl]propane-1,3-diol has a molecular weight of 404.55 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[1,1,2-tris(4-methylphenyl)ethyl]propane-1,3-diol is sourced from PubChem (CID 175442713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).