3-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol

C22H30O6 — CID 52937575

IUPAC3-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
SMILESCOCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CO)cc2)cc1
InChIInChI=1S/C22H30O6/c1-22(2,16-4-8-20(9-5-16)27-14-18(24)12-23)17-6-10-21(11-7-17)28-15-19(25)13-26-3/h4-11,18-19,23-25H,12-15H2,1-3H3
InChIKeyGCLSCNOGXASPBH-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.13
Rot. Bonds11

About 3-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol

3-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol (PubChem CID 52937575) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
PubChem CID52937575
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name3-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
SMILESCOCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CO)cc2)cc1
InChIInChI=1S/C22H30O6/c1-22(2,16-4-8-20(9-5-16)27-14-18(24)12-23)17-6-10-21(11-7-17)28-15-19(25)13-26-3/h4-11,18-19,23-25H,12-15H2,1-3H3
InChIKeyGCLSCNOGXASPBH-UHFFFAOYSA-N
XLogP2.13
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol (CID 52937575) is 3-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol is COCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CO)cc2)cc1.
What is the InChIKey of 3-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol?
The InChIKey is GCLSCNOGXASPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O6/c1-22(2,16-4-8-20(9-5-16)27-14-18(24)12-23)17-6-10-21(11-7-17)28-15-19(25)13-26-3/h4-11,18-19,23-25H,12-15H2,1-3H3.
What are the key properties of 3-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol?
3-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol has a molecular weight of 390.48 g/mol, XLogP of 2.13, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 52937575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).