2-acetyloxy-5-(2,4-dioxo-1,3-benzodioxin-8-yl)benzoic acid

C17H10O8 — CID 122608429

IUPAC2-acetyloxy-5-(2,4-dioxo-1,3-benzodioxin-8-yl)benzoic acid
SMILESCC(=O)Oc1ccc(-c2cccc3c(=O)oc(=O)oc23)cc1C(=O)O
InChIInChI=1S/C17H10O8/c1-8(18)23-13-6-5-9(7-12(13)15(19)20)10-3-2-4-11-14(10)24-17(22)25-16(11)21/h2-7H,1H3,(H,19,20)
InChIKeyVTMZONPETSZXIA-UHFFFAOYSA-N
MW342.26 g/mol
LogP2.04
Rot. Bonds3

About 2-acetyloxy-5-(2,4-dioxo-1,3-benzodioxin-8-yl)benzoic acid

2-acetyloxy-5-(2,4-dioxo-1,3-benzodioxin-8-yl)benzoic acid (PubChem CID 122608429) has the molecular formula C17H10O8 and a molecular weight of 342.26 g/mol. Its IUPAC name is 2-acetyloxy-5-(2,4-dioxo-1,3-benzodioxin-8-yl)benzoic acid.

Molecular Properties

Compound Name2-acetyloxy-5-(2,4-dioxo-1,3-benzodioxin-8-yl)benzoic acid
PubChem CID122608429
Molecular FormulaC17H10O8
Molecular Weight342.26 g/mol
Exact Mass342.04
IUPAC Name2-acetyloxy-5-(2,4-dioxo-1,3-benzodioxin-8-yl)benzoic acid
SMILESCC(=O)Oc1ccc(-c2cccc3c(=O)oc(=O)oc23)cc1C(=O)O
InChIInChI=1S/C17H10O8/c1-8(18)23-13-6-5-9(7-12(13)15(19)20)10-3-2-4-11-14(10)24-17(22)25-16(11)21/h2-7H,1H3,(H,19,20)
InChIKeyVTMZONPETSZXIA-UHFFFAOYSA-N
XLogP2.04
TPSA124.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 52.04
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

2-acetyloxy-4-(4-acetyloxy-3-carboxyphenyl)benzoic acid
CID 122608425
2-acetyloxy-5-(2,4-difluorophenyl)benzoic acid
CID 10447030
2-acetyloxy-5-(2-fluoro-4-methylphenyl)benzoic acid
CID 142686399
2-acetyloxy-5-pyridin-3-ylbenzoic acid
CID 66990214
2-acetyloxy-5-aminobenzoic acid
CID 13140652
3-[6-(3-carboxy-2-methoxyphenyl)dibenzofuran-4-yl]-2-methoxybenzoic acid
CID 154983457
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
2-[(2-acetyloxy-5-phenylbenzoyl)amino]-4-phenylbenzoic acid
CID 89038090
3-(3,4-dimethoxyphenyl)-2-methoxybenzoic acid
CID 53227259
2-acetyloxybenzoic acid;ethene
CID 67877309
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
(2,4-diphenylphenyl) acetate
CID 57057849

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-5-(2,4-dioxo-1,3-benzodioxin-8-yl)benzoic acid?
The IUPAC name of 2-acetyloxy-5-(2,4-dioxo-1,3-benzodioxin-8-yl)benzoic acid (CID 122608429) is 2-acetyloxy-5-(2,4-dioxo-1,3-benzodioxin-8-yl)benzoic acid.
What is the SMILES notation for 2-acetyloxy-5-(2,4-dioxo-1,3-benzodioxin-8-yl)benzoic acid?
The canonical SMILES for 2-acetyloxy-5-(2,4-dioxo-1,3-benzodioxin-8-yl)benzoic acid is CC(=O)Oc1ccc(-c2cccc3c(=O)oc(=O)oc23)cc1C(=O)O.
What is the InChIKey of 2-acetyloxy-5-(2,4-dioxo-1,3-benzodioxin-8-yl)benzoic acid?
The InChIKey is VTMZONPETSZXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10O8/c1-8(18)23-13-6-5-9(7-12(13)15(19)20)10-3-2-4-11-14(10)24-17(22)25-16(11)21/h2-7H,1H3,(H,19,20).
What are the key properties of 2-acetyloxy-5-(2,4-dioxo-1,3-benzodioxin-8-yl)benzoic acid?
2-acetyloxy-5-(2,4-dioxo-1,3-benzodioxin-8-yl)benzoic acid has a molecular weight of 342.26 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-5-(2,4-dioxo-1,3-benzodioxin-8-yl)benzoic acid is sourced from PubChem (CID 122608429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).