4-[5-(3-carboxy-3-phenylpropanoyl)oxy-4,5-dioxopentanoyl]oxy-4-oxo-2-phenylbutanoic acid

C25H22O11 — CID 91098392

IUPAC4-[5-(3-carboxy-3-phenylpropanoyl)oxy-4,5-dioxopentanoyl]oxy-4-oxo-2-phenylbutanoic acid
SMILESO=C(CCC(=O)C(=O)OC(=O)CC(C(=O)O)c1ccccc1)OC(=O)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C25H22O11/c26-19(25(34)36-22(29)14-18(24(32)33)16-9-5-2-6-10-16)11-12-20(27)35-21(28)13-17(23(30)31)15-7-3-1-4-8-15/h1-10,17-18H,11-14H2,(H,30,31)(H,32,33)
InChIKeySITBZKVTXWERGA-UHFFFAOYSA-N
MW498.44 g/mol
LogP1.99
Rot. Bonds12

About 4-[5-(3-carboxy-3-phenylpropanoyl)oxy-4,5-dioxopentanoyl]oxy-4-oxo-2-phenylbutanoic acid

4-[5-(3-carboxy-3-phenylpropanoyl)oxy-4,5-dioxopentanoyl]oxy-4-oxo-2-phenylbutanoic acid (PubChem CID 91098392) has the molecular formula C25H22O11 and a molecular weight of 498.44 g/mol. Its IUPAC name is 4-[5-(3-carboxy-3-phenylpropanoyl)oxy-4,5-dioxopentanoyl]oxy-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-[5-(3-carboxy-3-phenylpropanoyl)oxy-4,5-dioxopentanoyl]oxy-4-oxo-2-phenylbutanoic acid
PubChem CID91098392
Molecular FormulaC25H22O11
Molecular Weight498.44 g/mol
Exact Mass498.12
IUPAC Name4-[5-(3-carboxy-3-phenylpropanoyl)oxy-4,5-dioxopentanoyl]oxy-4-oxo-2-phenylbutanoic acid
SMILESO=C(CCC(=O)C(=O)OC(=O)CC(C(=O)O)c1ccccc1)OC(=O)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C25H22O11/c26-19(25(34)36-22(29)14-18(24(32)33)16-9-5-2-6-10-16)11-12-20(27)35-21(28)13-17(23(30)31)15-7-3-1-4-8-15/h1-10,17-18H,11-14H2,(H,30,31)(H,32,33)
InChIKeySITBZKVTXWERGA-UHFFFAOYSA-N
XLogP1.99
TPSA178.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

meso-2,3-Diphenylsuccinic acid
CID 253131
2,3-Diphenylsuccinic acid
CID 96468
3-[(Carboxymethoxy)carbonyl]-2,4-diphenylcyclobutanecarboxylic acid
CID 2893016
2,4-Dioxo-5,5-diphenyl-pentanoic acid
CID 510864
(R,R)-(-)-2,3-Diphenylsuccinic acid
CID 744447
methyl 3-(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)-3-phenylpropanoate
CID 71825911
(S)-Phenylsuccinic acid
CID 139065900
2,3-Diphenylpentanedioic acid
CID 224034
3-(3-Phenylpropyl)-2-oxoglutarate
CID 156583248
tert-butyl (2R,3S)-2-[(R)-fluoro(phenyl)methyl]-5-oxo-3-phenyloxolane-2-carboxylate
CID 166440073
(S)-4-(tert-Butoxy)-4-oxo-2-phenylbutanoic acid
CID 10658312
Phenyltricarballylsaure
CID 18795266

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-carboxy-3-phenylpropanoyl)oxy-4,5-dioxopentanoyl]oxy-4-oxo-2-phenylbutanoic acid?
The IUPAC name of 4-[5-(3-carboxy-3-phenylpropanoyl)oxy-4,5-dioxopentanoyl]oxy-4-oxo-2-phenylbutanoic acid (CID 91098392) is 4-[5-(3-carboxy-3-phenylpropanoyl)oxy-4,5-dioxopentanoyl]oxy-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 4-[5-(3-carboxy-3-phenylpropanoyl)oxy-4,5-dioxopentanoyl]oxy-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for 4-[5-(3-carboxy-3-phenylpropanoyl)oxy-4,5-dioxopentanoyl]oxy-4-oxo-2-phenylbutanoic acid is O=C(CCC(=O)C(=O)OC(=O)CC(C(=O)O)c1ccccc1)OC(=O)CC(C(=O)O)c1ccccc1.
What is the InChIKey of 4-[5-(3-carboxy-3-phenylpropanoyl)oxy-4,5-dioxopentanoyl]oxy-4-oxo-2-phenylbutanoic acid?
The InChIKey is SITBZKVTXWERGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O11/c26-19(25(34)36-22(29)14-18(24(32)33)16-9-5-2-6-10-16)11-12-20(27)35-21(28)13-17(23(30)31)15-7-3-1-4-8-15/h1-10,17-18H,11-14H2,(H,30,31)(H,32,33).
What are the key properties of 4-[5-(3-carboxy-3-phenylpropanoyl)oxy-4,5-dioxopentanoyl]oxy-4-oxo-2-phenylbutanoic acid?
4-[5-(3-carboxy-3-phenylpropanoyl)oxy-4,5-dioxopentanoyl]oxy-4-oxo-2-phenylbutanoic acid has a molecular weight of 498.44 g/mol, XLogP of 1.99, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-carboxy-3-phenylpropanoyl)oxy-4,5-dioxopentanoyl]oxy-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 91098392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).