2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid

C23H16O8 — CID 67421543

IUPAC2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
SMILESCC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C23H16O8/c1-14(24)29-19-12-6-3-9-16(19)22(27)31-20-13-7-4-10-17(20)23(28)30-18-11-5-2-8-15(18)21(25)26/h2-13H,1H3,(H,25,26)
InChIKeyQLIHTXSJRUMQNA-UHFFFAOYSA-N
MW420.37 g/mol
LogP3.75
Rot. Bonds6

About 2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid

2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid (PubChem CID 67421543) has the molecular formula C23H16O8 and a molecular weight of 420.37 g/mol. Its IUPAC name is 2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid.

Molecular Properties

Compound Name2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
PubChem CID67421543
Molecular FormulaC23H16O8
Molecular Weight420.37 g/mol
Exact Mass420.08
IUPAC Name2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
SMILESCC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C23H16O8/c1-14(24)29-19-12-6-3-9-16(19)22(27)31-20-13-7-4-10-17(20)23(28)30-18-11-5-2-8-15(18)21(25)26/h2-13H,1H3,(H,25,26)
InChIKeyQLIHTXSJRUMQNA-UHFFFAOYSA-N
XLogP3.75
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
2-(2-acetyloxybenzoyl)oxy-4-aminobenzoic acid
CID 22723938
2-(2-acetyloxybenzoyl)oxybenzoic acid;1-chloropentane
CID 174970896
2-acetyloxybenzoic acid;(E)-but-2-enedioic acid
CID 135328306
2-acetyloxybenzoic acid;azane;ethanol;hydrate
CID 174981083
CID 67770189
CID 67770189
CID 67784645
CID 67784645
dipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate
CID 21285853
(2-carbamoylphenyl) acetate;2-hydroxybenzoic acid
CID 6453966
2-(2-hydroxy-3-methylbenzoyl)oxybenzoic acid
CID 56975164
2-(2-pentoxybenzoyl)oxybenzoic acid
CID 54855144

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid?
The IUPAC name of 2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid (CID 67421543) is 2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid.
What is the SMILES notation for 2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid?
The canonical SMILES for 2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid is CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid?
The InChIKey is QLIHTXSJRUMQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O8/c1-14(24)29-19-12-6-3-9-16(19)22(27)31-20-13-7-4-10-17(20)23(28)30-18-11-5-2-8-15(18)21(25)26/h2-13H,1H3,(H,25,26).
What are the key properties of 2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid?
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid has a molecular weight of 420.37 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid is sourced from PubChem (CID 67421543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).