4-(4-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid

C16H10O8 — CID 70551484

IUPAC4-(4-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(C(=O)Oc2ccc(C(=O)O)cc2C(=O)O)cc1
InChIInChI=1S/C16H10O8/c17-13(18)8-1-3-9(4-2-8)16(23)24-12-6-5-10(14(19)20)7-11(12)15(21)22/h1-7H,(H,17,18)(H,19,20)(H,21,22)
InChIKeyOWULGERDSISQOR-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.00
Rot. Bonds5

About 4-(4-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid

4-(4-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid (PubChem CID 70551484) has the molecular formula C16H10O8 and a molecular weight of 330.25 g/mol. Its IUPAC name is 4-(4-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(4-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid
PubChem CID70551484
Molecular FormulaC16H10O8
Molecular Weight330.25 g/mol
Exact Mass330.04
IUPAC Name4-(4-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(C(=O)Oc2ccc(C(=O)O)cc2C(=O)O)cc1
InChIInChI=1S/C16H10O8/c17-13(18)8-1-3-9(4-2-8)16(23)24-12-6-5-10(14(19)20)7-11(12)15(21)22/h1-7H,(H,17,18)(H,19,20)(H,21,22)
InChIKeyOWULGERDSISQOR-UHFFFAOYSA-N
XLogP2.00
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid
CID 86195892
4-(2,3,4-trimethylphenoxy)carbonylbenzoic acid
CID 159274325
3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid
CID 54854455
4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid
CID 122207296
5-(2-methoxyethyl)-2-(4-propylbenzoyl)oxybenzoic acid
CID 130417194
5-(2-bromoacetyl)-2-(2-bromoacetyl)oxybenzoic acid
CID 88727332
3-benzoyloxy-4-phenylbenzoic acid
CID 19859975
5-bromo-2-(4-butan-2-yloxybenzoyl)oxybenzoic acid
CID 54854474
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
4-(3-carboxybenzoyl)oxy-2-hydroxybenzene-1,3-dicarboxylic acid
CID 123744062
5-(3-carboxybenzoyl)-2-methoxybenzoic acid
CID 71390290

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(4-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid (CID 70551484) is 4-(4-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(4-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(4-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid is O=C(O)c1ccc(C(=O)Oc2ccc(C(=O)O)cc2C(=O)O)cc1.
What is the InChIKey of 4-(4-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid?
The InChIKey is OWULGERDSISQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O8/c17-13(18)8-1-3-9(4-2-8)16(23)24-12-6-5-10(14(19)20)7-11(12)15(21)22/h1-7H,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 4-(4-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid?
4-(4-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid has a molecular weight of 330.25 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 70551484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).