3-[2-[2,3-di(propan-2-yl)phenoxy]phenyl]propanoic acid

C21H26O3 — CID 57261152

IUPAC3-[2-[2,3-di(propan-2-yl)phenoxy]phenyl]propanoic acid
SMILESCC(C)c1cccc(Oc2ccccc2CCC(=O)O)c1C(C)C
InChIInChI=1S/C21H26O3/c1-14(2)17-9-7-11-19(21(17)15(3)4)24-18-10-6-5-8-16(18)12-13-20(22)23/h5-11,14-15H,12-13H2,1-4H3,(H,22,23)
InChIKeyODWXBFXUFOSNHV-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.74
Rot. Bonds7

About 3-[2-[2,3-di(propan-2-yl)phenoxy]phenyl]propanoic acid

3-[2-[2,3-di(propan-2-yl)phenoxy]phenyl]propanoic acid (PubChem CID 57261152) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-[2-[2,3-di(propan-2-yl)phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2,3-di(propan-2-yl)phenoxy]phenyl]propanoic acid
PubChem CID57261152
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name3-[2-[2,3-di(propan-2-yl)phenoxy]phenyl]propanoic acid
SMILESCC(C)c1cccc(Oc2ccccc2CCC(=O)O)c1C(C)C
InChIInChI=1S/C21H26O3/c1-14(2)17-9-7-11-19(21(17)15(3)4)24-18-10-6-5-8-16(18)12-13-20(22)23/h5-11,14-15H,12-13H2,1-4H3,(H,22,23)
InChIKeyODWXBFXUFOSNHV-UHFFFAOYSA-N
XLogP5.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 70396456
3-[2-[2-(2-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22683637
3-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoic acid
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3-[2-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,3-di(propan-2-yl)phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[2,3-di(propan-2-yl)phenoxy]phenyl]propanoic acid (CID 57261152) is 3-[2-[2,3-di(propan-2-yl)phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[2,3-di(propan-2-yl)phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[2,3-di(propan-2-yl)phenoxy]phenyl]propanoic acid is CC(C)c1cccc(Oc2ccccc2CCC(=O)O)c1C(C)C.
What is the InChIKey of 3-[2-[2,3-di(propan-2-yl)phenoxy]phenyl]propanoic acid?
The InChIKey is ODWXBFXUFOSNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-14(2)17-9-7-11-19(21(17)15(3)4)24-18-10-6-5-8-16(18)12-13-20(22)23/h5-11,14-15H,12-13H2,1-4H3,(H,22,23).
What are the key properties of 3-[2-[2,3-di(propan-2-yl)phenoxy]phenyl]propanoic acid?
3-[2-[2,3-di(propan-2-yl)phenoxy]phenyl]propanoic acid has a molecular weight of 326.44 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,3-di(propan-2-yl)phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 57261152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).