1-[4-[2-[4-(2-hydroxy-3-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol

C33H36O6 — CID 6451805

IUPAC1-[4-[2-[4-(2-hydroxy-3-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
SMILESCC(C)(c1ccc(OCC(O)COc2ccccc2)cc1)c1ccc(OCC(O)COc2ccccc2)cc1
InChIInChI=1S/C33H36O6/c1-33(2,25-13-17-31(18-14-25)38-23-27(34)21-36-29-9-5-3-6-10-29)26-15-19-32(20-16-26)39-24-28(35)22-37-30-11-7-4-8-12-30/h3-20,27-28,34-35H,21-24H2,1-2H3
InChIKeyNDNKKBFJVPZPRQ-UHFFFAOYSA-N
MW528.65 g/mol
LogP5.65
Rot. Bonds14

About 1-[4-[2-[4-(2-hydroxy-3-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol

1-[4-[2-[4-(2-hydroxy-3-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol (PubChem CID 6451805) has the molecular formula C33H36O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is 1-[4-[2-[4-(2-hydroxy-3-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[4-(2-hydroxy-3-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
PubChem CID6451805
Molecular FormulaC33H36O6
Molecular Weight528.65 g/mol
Exact Mass528.25
IUPAC Name1-[4-[2-[4-(2-hydroxy-3-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
SMILESCC(C)(c1ccc(OCC(O)COc2ccccc2)cc1)c1ccc(OCC(O)COc2ccccc2)cc1
InChIInChI=1S/C33H36O6/c1-33(2,25-13-17-31(18-14-25)38-23-27(34)21-36-29-9-5-3-6-10-29)26-15-19-32(20-16-26)39-24-28(35)22-37-30-11-7-4-8-12-30/h3-20,27-28,34-35H,21-24H2,1-2H3
InChIKeyNDNKKBFJVPZPRQ-UHFFFAOYSA-N
XLogP5.65
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-[4-(2-hydroxy-3-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol with MolForge

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Related Compounds

Bisphenol A diglycidyl ether
CID 2286
Etofenprox
CID 71245
Nonaethylene Glycol Nonylphenyl Ether
CID 72385
Bisphenol A diglycidyl ether dimethacrylate
CID 15284
Triton X 100
CID 5590
4-Nonylphenol diethoxylate
CID 24773
2-(4-(1,1-Dimethylethyl)phenoxy)cyclohexanol
CID 16033
1,1,2,2-Tetrakis(4-glycidoxyphenyl)ethane
CID 62630
3-(4-(1-(4-(3-Chloro-2-hydroxypropoxy)phenyl)-1-methylethyl)phenoxy)-1,2-propanediol
CID 4166922
Poly(oxy-1,2-ethanediyl), alpha-((1,1,3,3-tetramethylbutyl)phenyl)-omega-hydroxy-, potassium salt (1:1)
CID 24775
Bisphenol A bis(2-hydroxypropyl) ether
CID 8306
Bisphenol A diglycidyl ether diacrylate
CID 92212

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(2-hydroxy-3-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[4-[2-[4-(2-hydroxy-3-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol (CID 6451805) is 1-[4-[2-[4-(2-hydroxy-3-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[4-[2-[4-(2-hydroxy-3-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[4-[2-[4-(2-hydroxy-3-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol is CC(C)(c1ccc(OCC(O)COc2ccccc2)cc1)c1ccc(OCC(O)COc2ccccc2)cc1.
What is the InChIKey of 1-[4-[2-[4-(2-hydroxy-3-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol?
The InChIKey is NDNKKBFJVPZPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O6/c1-33(2,25-13-17-31(18-14-25)38-23-27(34)21-36-29-9-5-3-6-10-29)26-15-19-32(20-16-26)39-24-28(35)22-37-30-11-7-4-8-12-30/h3-20,27-28,34-35H,21-24H2,1-2H3.
What are the key properties of 1-[4-[2-[4-(2-hydroxy-3-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol?
1-[4-[2-[4-(2-hydroxy-3-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol has a molecular weight of 528.65 g/mol, XLogP of 5.65, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(2-hydroxy-3-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol is sourced from PubChem (CID 6451805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).