1-[2,3-bis(2-phenylpropan-2-yl)phenyl]-2-butyl-2-ethylpropane-1,3-diol

C33H44O2 — CID 174840779

IUPAC1-[2,3-bis(2-phenylpropan-2-yl)phenyl]-2-butyl-2-ethylpropane-1,3-diol
SMILESCCCCC(CC)(CO)C(O)c1cccc(C(C)(C)c2ccccc2)c1C(C)(C)c1ccccc1
InChIInChI=1S/C33H44O2/c1-7-9-23-33(8-2,24-34)30(35)27-21-16-22-28(31(3,4)25-17-12-10-13-18-25)29(27)32(5,6)26-19-14-11-15-20-26/h10-22,30,34-35H,7-9,23-24H2,1-6H3
InChIKeyYMFOBKOVGRJJGC-UHFFFAOYSA-N
MW472.71 g/mol
LogP7.95
Rot. Bonds11

About 1-[2,3-bis(2-phenylpropan-2-yl)phenyl]-2-butyl-2-ethylpropane-1,3-diol

1-[2,3-bis(2-phenylpropan-2-yl)phenyl]-2-butyl-2-ethylpropane-1,3-diol (PubChem CID 174840779) has the molecular formula C33H44O2 and a molecular weight of 472.71 g/mol. Its IUPAC name is 1-[2,3-bis(2-phenylpropan-2-yl)phenyl]-2-butyl-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name1-[2,3-bis(2-phenylpropan-2-yl)phenyl]-2-butyl-2-ethylpropane-1,3-diol
PubChem CID174840779
Molecular FormulaC33H44O2
Molecular Weight472.71 g/mol
Exact Mass472.33
IUPAC Name1-[2,3-bis(2-phenylpropan-2-yl)phenyl]-2-butyl-2-ethylpropane-1,3-diol
SMILESCCCCC(CC)(CO)C(O)c1cccc(C(C)(C)c2ccccc2)c1C(C)(C)c1ccccc1
InChIInChI=1S/C33H44O2/c1-7-9-23-33(8-2,24-34)30(35)27-21-16-22-28(31(3,4)25-17-12-10-13-18-25)29(27)32(5,6)26-19-14-11-15-20-26/h10-22,30,34-35H,7-9,23-24H2,1-6H3
InChIKeyYMFOBKOVGRJJGC-UHFFFAOYSA-N
XLogP7.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2,3-bis(2-phenylpropan-2-yl)phenyl] 2-hydroxyacetate
CID 174387822
2-(2-phenylpropan-2-yl)-3-undecan-6-ylphenol
CID 66867061
2-butyl-2-ethyl-1-(2,4,6-tritert-butyl-3-hydroxyphenyl)propane-1,3-diol
CID 87080241
2-butyl-2-ethyl-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;phosphoric acid
CID 66793935
3-octadecan-9-yl-2-(2-phenylpropan-2-yl)phenol
CID 66866813
3-hexadecan-7-yl-2-(2-phenylpropan-2-yl)phenol
CID 66866329
3-hexadecan-8-yl-2-(2-phenylpropan-2-yl)phenol
CID 66866174
1-pentan-3-yl-2-(2-phenylpropan-2-yl)benzene
CID 173025915
3-heptan-4-yl-2-(2-phenylpropan-2-yl)phenol
CID 66866433
2-butyl-2-phenylpropane-1,3-diol
CID 79449681
2-ethyl-2-phenyldecan-1-ol
CID 66058928
2-ethyl-2-phenylnonan-1-ol
CID 66057887

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(2-phenylpropan-2-yl)phenyl]-2-butyl-2-ethylpropane-1,3-diol?
The IUPAC name of 1-[2,3-bis(2-phenylpropan-2-yl)phenyl]-2-butyl-2-ethylpropane-1,3-diol (CID 174840779) is 1-[2,3-bis(2-phenylpropan-2-yl)phenyl]-2-butyl-2-ethylpropane-1,3-diol.
What is the SMILES notation for 1-[2,3-bis(2-phenylpropan-2-yl)phenyl]-2-butyl-2-ethylpropane-1,3-diol?
The canonical SMILES for 1-[2,3-bis(2-phenylpropan-2-yl)phenyl]-2-butyl-2-ethylpropane-1,3-diol is CCCCC(CC)(CO)C(O)c1cccc(C(C)(C)c2ccccc2)c1C(C)(C)c1ccccc1.
What is the InChIKey of 1-[2,3-bis(2-phenylpropan-2-yl)phenyl]-2-butyl-2-ethylpropane-1,3-diol?
The InChIKey is YMFOBKOVGRJJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O2/c1-7-9-23-33(8-2,24-34)30(35)27-21-16-22-28(31(3,4)25-17-12-10-13-18-25)29(27)32(5,6)26-19-14-11-15-20-26/h10-22,30,34-35H,7-9,23-24H2,1-6H3.
What are the key properties of 1-[2,3-bis(2-phenylpropan-2-yl)phenyl]-2-butyl-2-ethylpropane-1,3-diol?
1-[2,3-bis(2-phenylpropan-2-yl)phenyl]-2-butyl-2-ethylpropane-1,3-diol has a molecular weight of 472.71 g/mol, XLogP of 7.95, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(2-phenylpropan-2-yl)phenyl]-2-butyl-2-ethylpropane-1,3-diol is sourced from PubChem (CID 174840779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).