4-[[4-(2-hydroxy-3-phenylmethoxypropoxy)phenyl]methoxy]butane-1,3-diol

C21H28O6 — CID 138539275

IUPAC4-[[4-(2-hydroxy-3-phenylmethoxypropoxy)phenyl]methoxy]butane-1,3-diol
SMILESOCCC(O)COCc1ccc(OCC(O)COCc2ccccc2)cc1
InChIInChI=1S/C21H28O6/c22-11-10-19(23)14-25-13-18-6-8-21(9-7-18)27-16-20(24)15-26-12-17-4-2-1-3-5-17/h1-9,19-20,22-24H,10-16H2
InChIKeyCAZYISHZODHOFM-UHFFFAOYSA-N
MW376.45 g/mol
LogP1.90
Rot. Bonds13

About 4-[[4-(2-hydroxy-3-phenylmethoxypropoxy)phenyl]methoxy]butane-1,3-diol

4-[[4-(2-hydroxy-3-phenylmethoxypropoxy)phenyl]methoxy]butane-1,3-diol (PubChem CID 138539275) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is 4-[[4-(2-hydroxy-3-phenylmethoxypropoxy)phenyl]methoxy]butane-1,3-diol.

Molecular Properties

Compound Name4-[[4-(2-hydroxy-3-phenylmethoxypropoxy)phenyl]methoxy]butane-1,3-diol
PubChem CID138539275
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name4-[[4-(2-hydroxy-3-phenylmethoxypropoxy)phenyl]methoxy]butane-1,3-diol
SMILESOCCC(O)COCc1ccc(OCC(O)COCc2ccccc2)cc1
InChIInChI=1S/C21H28O6/c22-11-10-19(23)14-25-13-18-6-8-21(9-7-18)27-16-20(24)15-26-12-17-4-2-1-3-5-17/h1-9,19-20,22-24H,10-16H2
InChIKeyCAZYISHZODHOFM-UHFFFAOYSA-N
XLogP1.90
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(2-hydroxy-3-phenylmethoxypropoxy)phenyl]methoxy]butane-1,3-diol with MolForge

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Related Compounds

1,3-bis(4-phenylmethoxyphenoxy)propan-2-ol
CID 3030941
4-[(4-methoxyphenyl)methoxy]butane-1,3-diol
CID 44629983
(4S)-5-phenylmethoxypentane-1,4-diol
CID 13181690
1-[4-[(2-methylpropylamino)methyl]phenoxy]-3-phenylmethoxypropan-2-ol
CID 113235681
(2S)-1,4-bis(phenylmethoxy)butan-2-ol
CID 14814227
(3R)-5-phenylmethoxypentane-1,3-diol
CID 73332901
1-(2-hydroxyethoxy)-3-phenoxypropan-2-ol
CID 70425205
CID 172760983
CID 172760983
(2R)-1-[4-(2-hydroxyethyl)-2-iodophenoxy]-3-phenylmethoxypropan-2-ol
CID 69354817
5-(2-phenylmethoxyethoxy)pentane-1,3-diol
CID 66870835
(3R,4R)-4-methyl-5-phenylmethoxypentane-1,3-diol
CID 101210751
1-(2-aminoethoxy)-3-phenylmethoxypropan-2-ol
CID 106939746

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-hydroxy-3-phenylmethoxypropoxy)phenyl]methoxy]butane-1,3-diol?
The IUPAC name of 4-[[4-(2-hydroxy-3-phenylmethoxypropoxy)phenyl]methoxy]butane-1,3-diol (CID 138539275) is 4-[[4-(2-hydroxy-3-phenylmethoxypropoxy)phenyl]methoxy]butane-1,3-diol.
What is the SMILES notation for 4-[[4-(2-hydroxy-3-phenylmethoxypropoxy)phenyl]methoxy]butane-1,3-diol?
The canonical SMILES for 4-[[4-(2-hydroxy-3-phenylmethoxypropoxy)phenyl]methoxy]butane-1,3-diol is OCCC(O)COCc1ccc(OCC(O)COCc2ccccc2)cc1.
What is the InChIKey of 4-[[4-(2-hydroxy-3-phenylmethoxypropoxy)phenyl]methoxy]butane-1,3-diol?
The InChIKey is CAZYISHZODHOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6/c22-11-10-19(23)14-25-13-18-6-8-21(9-7-18)27-16-20(24)15-26-12-17-4-2-1-3-5-17/h1-9,19-20,22-24H,10-16H2.
What are the key properties of 4-[[4-(2-hydroxy-3-phenylmethoxypropoxy)phenyl]methoxy]butane-1,3-diol?
4-[[4-(2-hydroxy-3-phenylmethoxypropoxy)phenyl]methoxy]butane-1,3-diol has a molecular weight of 376.45 g/mol, XLogP of 1.90, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-hydroxy-3-phenylmethoxypropoxy)phenyl]methoxy]butane-1,3-diol is sourced from PubChem (CID 138539275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).