4-[4-(4-carboxybenzoyl)oxy-4-oxobut-2-enoyl]oxycarbonylbenzoic acid

C20H12O10 — CID 57263438

IUPAC4-[4-(4-carboxybenzoyl)oxy-4-oxobut-2-enoyl]oxycarbonylbenzoic acid
SMILESO=C(C=CC(=O)OC(=O)c1ccc(C(=O)O)cc1)OC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H12O10/c21-15(29-19(27)13-5-1-11(2-6-13)17(23)24)9-10-16(22)30-20(28)14-7-3-12(4-8-14)18(25)26/h1-10H,(H,23,24)(H,25,26)
InChIKeyZZIHFMOGAGRLEJ-UHFFFAOYSA-N
MW412.31 g/mol
LogP1.71
Rot. Bonds6

About 4-[4-(4-carboxybenzoyl)oxy-4-oxobut-2-enoyl]oxycarbonylbenzoic acid

4-[4-(4-carboxybenzoyl)oxy-4-oxobut-2-enoyl]oxycarbonylbenzoic acid (PubChem CID 57263438) has the molecular formula C20H12O10 and a molecular weight of 412.31 g/mol. Its IUPAC name is 4-[4-(4-carboxybenzoyl)oxy-4-oxobut-2-enoyl]oxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-[4-(4-carboxybenzoyl)oxy-4-oxobut-2-enoyl]oxycarbonylbenzoic acid
PubChem CID57263438
Molecular FormulaC20H12O10
Molecular Weight412.31 g/mol
Exact Mass412.04
IUPAC Name4-[4-(4-carboxybenzoyl)oxy-4-oxobut-2-enoyl]oxycarbonylbenzoic acid
SMILESO=C(C=CC(=O)OC(=O)c1ccc(C(=O)O)cc1)OC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H12O10/c21-15(29-19(27)13-5-1-11(2-6-13)17(23)24)9-10-16(22)30-20(28)14-7-3-12(4-8-14)18(25)26/h1-10H,(H,23,24)(H,25,26)
InChIKeyZZIHFMOGAGRLEJ-UHFFFAOYSA-N
XLogP1.71
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-aminobenzoyl)oxy-4-oxobut-2-enoic acid
CID 154142672
[(E)-but-2-enoyl] benzoate
CID 87397529
4-[2-(4-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid
CID 57485280
terephthalic acid
CID 160582437
3-(4-carboxybenzoyl)oxycarbonylbenzoic acid
CID 174415332
azane;4-carbonoperoxoylbenzoic acid
CID 175182628
oxaldehydoyl benzoate
CID 54378501
bismuthane;terephthalic acid
CID 173299583
chromium;terephthalic acid
CID 87187082
terephthalic acid;dihydrofluoride
CID 70485309
CID 67391169
CID 67391169
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-carboxybenzoyl)oxy-4-oxobut-2-enoyl]oxycarbonylbenzoic acid?
The IUPAC name of 4-[4-(4-carboxybenzoyl)oxy-4-oxobut-2-enoyl]oxycarbonylbenzoic acid (CID 57263438) is 4-[4-(4-carboxybenzoyl)oxy-4-oxobut-2-enoyl]oxycarbonylbenzoic acid.
What is the SMILES notation for 4-[4-(4-carboxybenzoyl)oxy-4-oxobut-2-enoyl]oxycarbonylbenzoic acid?
The canonical SMILES for 4-[4-(4-carboxybenzoyl)oxy-4-oxobut-2-enoyl]oxycarbonylbenzoic acid is O=C(C=CC(=O)OC(=O)c1ccc(C(=O)O)cc1)OC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-(4-carboxybenzoyl)oxy-4-oxobut-2-enoyl]oxycarbonylbenzoic acid?
The InChIKey is ZZIHFMOGAGRLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O10/c21-15(29-19(27)13-5-1-11(2-6-13)17(23)24)9-10-16(22)30-20(28)14-7-3-12(4-8-14)18(25)26/h1-10H,(H,23,24)(H,25,26).
What are the key properties of 4-[4-(4-carboxybenzoyl)oxy-4-oxobut-2-enoyl]oxycarbonylbenzoic acid?
4-[4-(4-carboxybenzoyl)oxy-4-oxobut-2-enoyl]oxycarbonylbenzoic acid has a molecular weight of 412.31 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-carboxybenzoyl)oxy-4-oxobut-2-enoyl]oxycarbonylbenzoic acid is sourced from PubChem (CID 57263438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).