3-[4-[3-(2-ethynyl-4-methylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid

C24H28O6 — CID 142193194

IUPAC3-[4-[3-(2-ethynyl-4-methylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid
SMILESC#Cc1cc(C)ccc1OCC(O)COc1ccc(CC(OC(C)C)C(=O)O)cc1
InChIInChI=1S/C24H28O6/c1-5-19-12-17(4)6-11-22(19)29-15-20(25)14-28-21-9-7-18(8-10-21)13-23(24(26)27)30-16(2)3/h1,6-12,16,20,23,25H,13-15H2,2-4H3,(H,26,27)
InChIKeyPLMXZYNAGQLJGN-UHFFFAOYSA-N
MW412.48 g/mol
LogP3.22
Rot. Bonds11

About 3-[4-[3-(2-ethynyl-4-methylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid

3-[4-[3-(2-ethynyl-4-methylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 142193194) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is 3-[4-[3-(2-ethynyl-4-methylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[4-[3-(2-ethynyl-4-methylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid
PubChem CID142193194
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name3-[4-[3-(2-ethynyl-4-methylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid
SMILESC#Cc1cc(C)ccc1OCC(O)COc1ccc(CC(OC(C)C)C(=O)O)cc1
InChIInChI=1S/C24H28O6/c1-5-19-12-17(4)6-11-22(19)29-15-20(25)14-28-21-9-7-18(8-10-21)13-23(24(26)27)30-16(2)3/h1,6-12,16,20,23,25H,13-15H2,2-4H3,(H,26,27)
InChIKeyPLMXZYNAGQLJGN-UHFFFAOYSA-N
XLogP3.22
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-[3-(2,5-dimethylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 22926697
3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 71000571
(2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
CID 100546925
(2R)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
CID 100546917
3-[3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 71000529
(2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid
CID 100528815
1-(4-chlorophenoxy)-3-(4-methylphenyl)propan-2-ol
CID 105077329
7-[3-(2,4-dimethylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
CID 13090982
2-ethynyl-1,4-bis[(2S)-2-methylbutoxy]benzene
CID 173221202
(2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100546355
1-[2-(2-hydroxy-3-propan-2-yloxypropoxy)-5-methylphenyl]ethanone
CID 63988643
(2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoic acid;ethyl (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoate
CID 161481427

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-ethynyl-4-methylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[4-[3-(2-ethynyl-4-methylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid (CID 142193194) is 3-[4-[3-(2-ethynyl-4-methylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[4-[3-(2-ethynyl-4-methylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[4-[3-(2-ethynyl-4-methylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid is C#Cc1cc(C)ccc1OCC(O)COc1ccc(CC(OC(C)C)C(=O)O)cc1.
What is the InChIKey of 3-[4-[3-(2-ethynyl-4-methylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is PLMXZYNAGQLJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6/c1-5-19-12-17(4)6-11-22(19)29-15-20(25)14-28-21-9-7-18(8-10-21)13-23(24(26)27)30-16(2)3/h1,6-12,16,20,23,25H,13-15H2,2-4H3,(H,26,27).
What are the key properties of 3-[4-[3-(2-ethynyl-4-methylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid?
3-[4-[3-(2-ethynyl-4-methylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 412.48 g/mol, XLogP of 3.22, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-ethynyl-4-methylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 142193194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).