2-[4-[3-[4-(2-hydroxypropan-2-yl)phenoxy]-2,2-bis[[4-(2-hydroxypropan-2-yl)phenoxy]methyl]propoxy]phenyl]propan-2-ol

C41H52O8 — CID 165095225

IUPAC2-[4-[3-[4-(2-hydroxypropan-2-yl)phenoxy]-2,2-bis[[4-(2-hydroxypropan-2-yl)phenoxy]methyl]propoxy]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(OCC(COc2ccc(C(C)(C)O)cc2)(COc2ccc(C(C)(C)O)cc2)COc2ccc(C(C)(C)O)cc2)cc1
InChIInChI=1S/C41H52O8/c1-37(2,42)29-9-17-33(18-10-29)46-25-41(26-47-34-19-11-30(12-20-34)38(3,4)43,27-48-35-21-13-31(14-22-35)39(5,6)44)28-49-36-23-15-32(16-24-36)40(7,8)45/h9-24,42-45H,25-28H2,1-8H3
InChIKeyHPZMCLBQFOIKFN-UHFFFAOYSA-N
MW672.86 g/mol
LogP7.20
Rot. Bonds16

About 2-[4-[3-[4-(2-hydroxypropan-2-yl)phenoxy]-2,2-bis[[4-(2-hydroxypropan-2-yl)phenoxy]methyl]propoxy]phenyl]propan-2-ol

2-[4-[3-[4-(2-hydroxypropan-2-yl)phenoxy]-2,2-bis[[4-(2-hydroxypropan-2-yl)phenoxy]methyl]propoxy]phenyl]propan-2-ol (PubChem CID 165095225) has the molecular formula C41H52O8 and a molecular weight of 672.86 g/mol. Its IUPAC name is 2-[4-[3-[4-(2-hydroxypropan-2-yl)phenoxy]-2,2-bis[[4-(2-hydroxypropan-2-yl)phenoxy]methyl]propoxy]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[3-[4-(2-hydroxypropan-2-yl)phenoxy]-2,2-bis[[4-(2-hydroxypropan-2-yl)phenoxy]methyl]propoxy]phenyl]propan-2-ol
PubChem CID165095225
Molecular FormulaC41H52O8
Molecular Weight672.86 g/mol
Exact Mass672.37
IUPAC Name2-[4-[3-[4-(2-hydroxypropan-2-yl)phenoxy]-2,2-bis[[4-(2-hydroxypropan-2-yl)phenoxy]methyl]propoxy]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(OCC(COc2ccc(C(C)(C)O)cc2)(COc2ccc(C(C)(C)O)cc2)COc2ccc(C(C)(C)O)cc2)cc1
InChIInChI=1S/C41H52O8/c1-37(2,42)29-9-17-33(18-10-29)46-25-41(26-47-34-19-11-30(12-20-34)38(3,4)43,27-48-35-21-13-31(14-22-35)39(5,6)44)28-49-36-23-15-32(16-24-36)40(7,8)45/h9-24,42-45H,25-28H2,1-8H3
InChIKeyHPZMCLBQFOIKFN-UHFFFAOYSA-N
XLogP7.20
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.86
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(2-hydroxypropan-2-yl)phenoxy]acetamide
CID 177146694
2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]propan-2-ol
CID 84699476
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
1-(2,2-dimethylpropoxy)-4-ethoxybenzene
CID 170603637
(2S)-2-(4-ethoxyphenyl)-3-methylbutan-2-ol
CID 94601213
3-(4-ethoxyphenyl)pentan-3-ol
CID 62788135
1-(4-bromophenoxy)-2-methylpropan-2-ol
CID 21186342
2-[3,5-bis(2-hydroxypropan-2-yl)phenyl]propan-2-ol;2-[4-(2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 67743225
1-(tert-butylamino)-2-(4-ethoxyphenyl)propan-2-ol
CID 62773212
2-(4-ethoxyphenyl)-1-(methylamino)propan-2-ol
CID 62772806
1-(4-methoxyphenoxy)-2-phenylpropan-2-ol
CID 62373674
2-(4-ethoxyphenyl)-1,1-difluoropropan-2-ol
CID 80604410

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(2-hydroxypropan-2-yl)phenoxy]-2,2-bis[[4-(2-hydroxypropan-2-yl)phenoxy]methyl]propoxy]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[3-[4-(2-hydroxypropan-2-yl)phenoxy]-2,2-bis[[4-(2-hydroxypropan-2-yl)phenoxy]methyl]propoxy]phenyl]propan-2-ol (CID 165095225) is 2-[4-[3-[4-(2-hydroxypropan-2-yl)phenoxy]-2,2-bis[[4-(2-hydroxypropan-2-yl)phenoxy]methyl]propoxy]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[3-[4-(2-hydroxypropan-2-yl)phenoxy]-2,2-bis[[4-(2-hydroxypropan-2-yl)phenoxy]methyl]propoxy]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[3-[4-(2-hydroxypropan-2-yl)phenoxy]-2,2-bis[[4-(2-hydroxypropan-2-yl)phenoxy]methyl]propoxy]phenyl]propan-2-ol is CC(C)(O)c1ccc(OCC(COc2ccc(C(C)(C)O)cc2)(COc2ccc(C(C)(C)O)cc2)COc2ccc(C(C)(C)O)cc2)cc1.
What is the InChIKey of 2-[4-[3-[4-(2-hydroxypropan-2-yl)phenoxy]-2,2-bis[[4-(2-hydroxypropan-2-yl)phenoxy]methyl]propoxy]phenyl]propan-2-ol?
The InChIKey is HPZMCLBQFOIKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52O8/c1-37(2,42)29-9-17-33(18-10-29)46-25-41(26-47-34-19-11-30(12-20-34)38(3,4)43,27-48-35-21-13-31(14-22-35)39(5,6)44)28-49-36-23-15-32(16-24-36)40(7,8)45/h9-24,42-45H,25-28H2,1-8H3.
What are the key properties of 2-[4-[3-[4-(2-hydroxypropan-2-yl)phenoxy]-2,2-bis[[4-(2-hydroxypropan-2-yl)phenoxy]methyl]propoxy]phenyl]propan-2-ol?
2-[4-[3-[4-(2-hydroxypropan-2-yl)phenoxy]-2,2-bis[[4-(2-hydroxypropan-2-yl)phenoxy]methyl]propoxy]phenyl]propan-2-ol has a molecular weight of 672.86 g/mol, XLogP of 7.20, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(2-hydroxypropan-2-yl)phenoxy]-2,2-bis[[4-(2-hydroxypropan-2-yl)phenoxy]methyl]propoxy]phenyl]propan-2-ol is sourced from PubChem (CID 165095225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).