4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid;oxolane-2,5-dione

C22H14O14 — CID 88688423

IUPAC4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid;oxolane-2,5-dione
SMILESO=C(O)c1ccc(C(=O)OC(=O)c2ccc(C(=O)O)cc2C(=O)O)c(C(=O)O)c1.O=C1CCC(=O)O1
InChIInChI=1S/C18H10O11.C4H4O3/c19-13(20)7-1-3-9(11(5-7)15(23)24)17(27)29-18(28)10-4-2-8(14(21)22)6-12(10)16(25)26;5-3-1-2-4(6)7-3/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26);1-2H2
InChIKeyQPUAGIFBGUGECZ-UHFFFAOYSA-N
MW502.34 g/mol
LogP1.33
Rot. Bonds6

About 4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid;oxolane-2,5-dione

4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid;oxolane-2,5-dione (PubChem CID 88688423) has the molecular formula C22H14O14 and a molecular weight of 502.34 g/mol. Its IUPAC name is 4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid;oxolane-2,5-dione.

Molecular Properties

Compound Name4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid;oxolane-2,5-dione
PubChem CID88688423
Molecular FormulaC22H14O14
Molecular Weight502.34 g/mol
Exact Mass502.04
IUPAC Name4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid;oxolane-2,5-dione
SMILESO=C(O)c1ccc(C(=O)OC(=O)c2ccc(C(=O)O)cc2C(=O)O)c(C(=O)O)c1.O=C1CCC(=O)O1
InChIInChI=1S/C18H10O11.C4H4O3/c19-13(20)7-1-3-9(11(5-7)15(23)24)17(27)29-18(28)10-4-2-8(14(21)22)6-12(10)16(25)26;5-3-1-2-4(6)7-3/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26);1-2H2
InChIKeyQPUAGIFBGUGECZ-UHFFFAOYSA-N
XLogP1.33
TPSA235.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.34
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-dioxo-2-benzofuran-4-carbonyl)oxycarbonylbenzene-1,3-dicarboxylic acid
CID 90809057
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
1-chloropentane;4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid
CID 90281183
benzoyl benzoate;oxane-2,6-dione;oxolane-2,5-dione
CID 162105428
2-[2,3,4,5-tetrachloro-6-(2,5-dicarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylterephthalic acid
CID 88643207
4-[3-carboxy-4-[2-carboxy-4-(3,4-dicarboxyphenyl)benzoyl]oxycarbonylphenyl]phthalic acid
CID 19934257
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
2-benzoyloxycarbonylterephthalic acid;6-oxa-1,3-diazabicyclo[3.1.0]hexane-2,4-dione
CID 88636362
4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid
CID 19380076
4-(2,2,2-trimethoxyethoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 139774965
5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid
CID 141440230

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid;oxolane-2,5-dione?
The IUPAC name of 4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid;oxolane-2,5-dione (CID 88688423) is 4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid;oxolane-2,5-dione.
What is the SMILES notation for 4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid;oxolane-2,5-dione?
The canonical SMILES for 4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid;oxolane-2,5-dione is O=C(O)c1ccc(C(=O)OC(=O)c2ccc(C(=O)O)cc2C(=O)O)c(C(=O)O)c1.O=C1CCC(=O)O1.
What is the InChIKey of 4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid;oxolane-2,5-dione?
The InChIKey is QPUAGIFBGUGECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10O11.C4H4O3/c19-13(20)7-1-3-9(11(5-7)15(23)24)17(27)29-18(28)10-4-2-8(14(21)22)6-12(10)16(25)26;5-3-1-2-4(6)7-3/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26);1-2H2.
What are the key properties of 4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid;oxolane-2,5-dione?
4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid;oxolane-2,5-dione has a molecular weight of 502.34 g/mol, XLogP of 1.33, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid;oxolane-2,5-dione is sourced from PubChem (CID 88688423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).