3-[3-[3-(2,5-dimethylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid

C23H30O6 — CID 22926697

IUPAC3-[3-[3-(2,5-dimethylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCc1ccc(C)c(OCC(O)COc2cccc(CC(OC(C)C)C(=O)O)c2)c1
InChIInChI=1S/C23H30O6/c1-15(2)29-22(23(25)26)12-18-6-5-7-20(11-18)27-13-19(24)14-28-21-10-16(3)8-9-17(21)4/h5-11,15,19,22,24H,12-14H2,1-4H3,(H,25,26)
InChIKeyAPZPVBZKKJGRTQ-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.54
Rot. Bonds11

About 3-[3-[3-(2,5-dimethylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid

3-[3-[3-(2,5-dimethylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 22926697) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-[3-[3-(2,5-dimethylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[3-[3-(2,5-dimethylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid
PubChem CID22926697
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name3-[3-[3-(2,5-dimethylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCc1ccc(C)c(OCC(O)COc2cccc(CC(OC(C)C)C(=O)O)c2)c1
InChIInChI=1S/C23H30O6/c1-15(2)29-22(23(25)26)12-18-6-5-7-20(11-18)27-13-19(24)14-28-21-10-16(3)8-9-17(21)4/h5-11,15,19,22,24H,12-14H2,1-4H3,(H,25,26)
InChIKeyAPZPVBZKKJGRTQ-UHFFFAOYSA-N
XLogP3.54
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-[3-(2,5-dimethylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 71000529
3-[4-[3-(2-ethynyl-4-methylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 142193194
3-[3-[3-(3,4-dichlorophenoxy)-2-fluoropropoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 69005913
(2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid
CID 100528815
(2S)-5-[3-[(2S)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypentanoic acid
CID 175254611
3-[3-[3-(2,4-dichlorophenyl)-2-oxopropoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 91344985
ethene;3-[3-[3-(3-methoxyphenyl)prop-2-ynoxy]-4-methylphenyl]-2-propan-2-yloxypropanoic acid
CID 142193293
3-(2,5-dimethylphenoxy)-2-methylpropanoic acid
CID 43537634
2-(2,5-dimethylphenyl)-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 83952174
3-(2,5-dimethylphenoxy)-N-[1-(3-methoxyphenyl)propan-2-yl]propanamide
CID 86941710
3-(3-methoxyphenyl)-2-(2-methylpropoxy)propanoic acid
CID 133241017
2-(3-methoxyphenoxy)-3-(3-methylphenyl)propanoic acid
CID 133148719

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(2,5-dimethylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[3-[3-(2,5-dimethylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid (CID 22926697) is 3-[3-[3-(2,5-dimethylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[3-[3-(2,5-dimethylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[3-[3-(2,5-dimethylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid is Cc1ccc(C)c(OCC(O)COc2cccc(CC(OC(C)C)C(=O)O)c2)c1.
What is the InChIKey of 3-[3-[3-(2,5-dimethylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is APZPVBZKKJGRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O6/c1-15(2)29-22(23(25)26)12-18-6-5-7-20(11-18)27-13-19(24)14-28-21-10-16(3)8-9-17(21)4/h5-11,15,19,22,24H,12-14H2,1-4H3,(H,25,26).
What are the key properties of 3-[3-[3-(2,5-dimethylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid?
3-[3-[3-(2,5-dimethylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 402.49 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(2,5-dimethylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 22926697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).