[diphenyl-[(2S)-2-propan-2-yloxybutoxy]methyl]benzene;propane-2,2-diol

C29H38O4 — CID 143157541

IUPAC[diphenyl-[(2S)-2-propan-2-yloxybutoxy]methyl]benzene;propane-2,2-diol
SMILESCC(C)(O)O.CC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(C)C
InChIInChI=1S/C26H30O2.C3H8O2/c1-4-25(28-21(2)3)20-27-26(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24;1-3(2,4)5/h5-19,21,25H,4,20H2,1-3H3;4-5H,1-2H3/t25-;/m0./s1
InChIKeyNTGCAFRABZORAC-UQIIZPHYSA-N
MW450.62 g/mol
LogP5.91
Rot. Bonds9

About [diphenyl-[(2S)-2-propan-2-yloxybutoxy]methyl]benzene;propane-2,2-diol

[diphenyl-[(2S)-2-propan-2-yloxybutoxy]methyl]benzene;propane-2,2-diol (PubChem CID 143157541) has the molecular formula C29H38O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is [diphenyl-[(2S)-2-propan-2-yloxybutoxy]methyl]benzene;propane-2,2-diol.

Molecular Properties

Compound Name[diphenyl-[(2S)-2-propan-2-yloxybutoxy]methyl]benzene;propane-2,2-diol
PubChem CID143157541
Molecular FormulaC29H38O4
Molecular Weight450.62 g/mol
Exact Mass450.28
IUPAC Name[diphenyl-[(2S)-2-propan-2-yloxybutoxy]methyl]benzene;propane-2,2-diol
SMILESCC(C)(O)O.CC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(C)C
InChIInChI=1S/C26H30O2.C3H8O2/c1-4-25(28-21(2)3)20-27-26(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24;1-3(2,4)5/h5-19,21,25H,4,20H2,1-3H3;4-5H,1-2H3/t25-;/m0./s1
InChIKeyNTGCAFRABZORAC-UQIIZPHYSA-N
XLogP5.91
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-4-[(4-methoxyphenyl)-[(2S)-2-methylbutoxy]-phenylmethyl]benzene
CID 166649952
1-trityloxyoctadecan-2-ol
CID 10436974
propan-2-yl 2,2-dimethyl-3-trityloxypropanoate
CID 135147480
2-hex-1-enoxy-3-trityloxypropan-1-ol
CID 90954826
[(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene
CID 154476961
1-[(2-methylpropan-2-yl)oxy]-2-phenylpropan-2-ol
CID 13140414
1-(2,2,2-triphenylethoxy)ethane-1,1-diol
CID 54503444
(3S)-1-trityloxypentan-3-ol
CID 11163798
3-hydroxy-4-methyl-5-trityloxypentan-2-one
CID 13129941
[[(2S)-2-methoxypent-4-ynoxy]-diphenylmethyl]benzene
CID 12026980
ethyl 2-hydroxy-3-trityloxypropanoate
CID 139757366
methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate
CID 70521222

Frequently Asked Questions

What is the IUPAC name of [diphenyl-[(2S)-2-propan-2-yloxybutoxy]methyl]benzene;propane-2,2-diol?
The IUPAC name of [diphenyl-[(2S)-2-propan-2-yloxybutoxy]methyl]benzene;propane-2,2-diol (CID 143157541) is [diphenyl-[(2S)-2-propan-2-yloxybutoxy]methyl]benzene;propane-2,2-diol.
What is the SMILES notation for [diphenyl-[(2S)-2-propan-2-yloxybutoxy]methyl]benzene;propane-2,2-diol?
The canonical SMILES for [diphenyl-[(2S)-2-propan-2-yloxybutoxy]methyl]benzene;propane-2,2-diol is CC(C)(O)O.CC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(C)C.
What is the InChIKey of [diphenyl-[(2S)-2-propan-2-yloxybutoxy]methyl]benzene;propane-2,2-diol?
The InChIKey is NTGCAFRABZORAC-UQIIZPHYSA-N. The full InChI is InChI=1S/C26H30O2.C3H8O2/c1-4-25(28-21(2)3)20-27-26(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24;1-3(2,4)5/h5-19,21,25H,4,20H2,1-3H3;4-5H,1-2H3/t25-;/m0./s1.
What are the key properties of [diphenyl-[(2S)-2-propan-2-yloxybutoxy]methyl]benzene;propane-2,2-diol?
[diphenyl-[(2S)-2-propan-2-yloxybutoxy]methyl]benzene;propane-2,2-diol has a molecular weight of 450.62 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [diphenyl-[(2S)-2-propan-2-yloxybutoxy]methyl]benzene;propane-2,2-diol is sourced from PubChem (CID 143157541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).