2-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid

C21H22O5 — CID 14010396

IUPAC2-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
SMILESCC(C(=O)O)c1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C21H22O5/c1-13(19(23)24)16-12-15(18(22)14-8-6-5-7-9-14)10-11-17(16)26-20(25)21(2,3)4/h5-13H,1-4H3,(H,23,24)
InChIKeyZPUYCRYADASOHO-UHFFFAOYSA-N
MW354.40 g/mol
LogP4.06
Rot. Bonds5

About 2-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid

2-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid (PubChem CID 14010396) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 2-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
PubChem CID14010396
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name2-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
SMILESCC(C(=O)O)c1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C21H22O5/c1-13(19(23)24)16-12-15(18(22)14-8-6-5-7-9-14)10-11-17(16)26-20(25)21(2,3)4/h5-13H,1-4H3,(H,23,24)
InChIKeyZPUYCRYADASOHO-UHFFFAOYSA-N
XLogP4.06
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid?
The IUPAC name of 2-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid (CID 14010396) is 2-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid?
The canonical SMILES for 2-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid is CC(C(=O)O)c1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C.
What is the InChIKey of 2-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid?
The InChIKey is ZPUYCRYADASOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-13(19(23)24)16-12-15(18(22)14-8-6-5-7-9-14)10-11-17(16)26-20(25)21(2,3)4/h5-13H,1-4H3,(H,23,24).
What are the key properties of 2-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid?
2-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid has a molecular weight of 354.40 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 14010396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).