2-[2-(2-acetyloxybenzoyl)phenyl]propanoic acid

C18H16O5 — CID 68528667

IUPAC2-[2-(2-acetyloxybenzoyl)phenyl]propanoic acid
SMILESCC(=O)Oc1ccccc1C(=O)c1ccccc1C(C)C(=O)O
InChIInChI=1S/C18H16O5/c1-11(18(21)22)13-7-3-4-8-14(13)17(20)15-9-5-6-10-16(15)23-12(2)19/h3-11H,1-2H3,(H,21,22)
InChIKeyAZJDZWIKZWWBCC-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.03
Rot. Bonds5

About 2-[2-(2-acetyloxybenzoyl)phenyl]propanoic acid

2-[2-(2-acetyloxybenzoyl)phenyl]propanoic acid (PubChem CID 68528667) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-[2-(2-acetyloxybenzoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(2-acetyloxybenzoyl)phenyl]propanoic acid
PubChem CID68528667
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name2-[2-(2-acetyloxybenzoyl)phenyl]propanoic acid
SMILESCC(=O)Oc1ccccc1C(=O)c1ccccc1C(C)C(=O)O
InChIInChI=1S/C18H16O5/c1-11(18(21)22)13-7-3-4-8-14(13)17(20)15-9-5-6-10-16(15)23-12(2)19/h3-11H,1-2H3,(H,21,22)
InChIKeyAZJDZWIKZWWBCC-UHFFFAOYSA-N
XLogP3.03
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-benzoylphenyl)butan-2-one
CID 69061840
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
[2-(2,3-dichlorobenzoyl)phenyl] acetate
CID 24722904
[2-(2,3,4,5,6-pentafluorobenzoyl)phenyl] acetate
CID 24722923
[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl] acetate
CID 720313
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
sodium;2-acetyloxybenzoate;carbonic acid
CID 66790092
[2-(4-tert-butylbenzoyl)phenyl] acetate
CID 24722885
(2-benzoylphenyl) (2S)-2-aminopropanoate
CID 67465428
(2-acetyloxybenzoyl)-sulfanylazanium
CID 173416352
2-[2-(2-bromoacetyl)phenyl]propanoic acid
CID 87997293

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-acetyloxybenzoyl)phenyl]propanoic acid?
The IUPAC name of 2-[2-(2-acetyloxybenzoyl)phenyl]propanoic acid (CID 68528667) is 2-[2-(2-acetyloxybenzoyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[2-(2-acetyloxybenzoyl)phenyl]propanoic acid?
The canonical SMILES for 2-[2-(2-acetyloxybenzoyl)phenyl]propanoic acid is CC(=O)Oc1ccccc1C(=O)c1ccccc1C(C)C(=O)O.
What is the InChIKey of 2-[2-(2-acetyloxybenzoyl)phenyl]propanoic acid?
The InChIKey is AZJDZWIKZWWBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-11(18(21)22)13-7-3-4-8-14(13)17(20)15-9-5-6-10-16(15)23-12(2)19/h3-11H,1-2H3,(H,21,22).
What are the key properties of 2-[2-(2-acetyloxybenzoyl)phenyl]propanoic acid?
2-[2-(2-acetyloxybenzoyl)phenyl]propanoic acid has a molecular weight of 312.32 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-acetyloxybenzoyl)phenyl]propanoic acid is sourced from PubChem (CID 68528667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).