2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic acid

C25H20O8 — CID 68556881

IUPAC2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic acid
SMILESCc1ccc(OC(C(=O)O)C(OC(=O)c2ccccc2)(C(=O)O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H20O8/c1-16-12-14-19(15-13-16)32-21(22(27)28)25(24(30)31,20(26)17-8-4-2-5-9-17)33-23(29)18-10-6-3-7-11-18/h2-15,21H,1H3,(H,27,28)(H,30,31)
InChIKeyONLIDPIEISYWTO-UHFFFAOYSA-N
MW448.43 g/mol
LogP3.39
Rot. Bonds9

About 2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic acid

2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic acid (PubChem CID 68556881) has the molecular formula C25H20O8 and a molecular weight of 448.43 g/mol. Its IUPAC name is 2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic acid.

Molecular Properties

Compound Name2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic acid
PubChem CID68556881
Molecular FormulaC25H20O8
Molecular Weight448.43 g/mol
Exact Mass448.12
IUPAC Name2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic acid
SMILESCc1ccc(OC(C(=O)O)C(OC(=O)c2ccccc2)(C(=O)O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H20O8/c1-16-12-14-19(15-13-16)32-21(22(27)28)25(24(30)31,20(26)17-8-4-2-5-9-17)33-23(29)18-10-6-3-7-11-18/h2-15,21H,1H3,(H,27,28)(H,30,31)
InChIKeyONLIDPIEISYWTO-UHFFFAOYSA-N
XLogP3.39
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic acid?
The IUPAC name of 2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic acid (CID 68556881) is 2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic acid.
What is the SMILES notation for 2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic acid?
The canonical SMILES for 2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic acid is Cc1ccc(OC(C(=O)O)C(OC(=O)c2ccccc2)(C(=O)O)C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic acid?
The InChIKey is ONLIDPIEISYWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O8/c1-16-12-14-19(15-13-16)32-21(22(27)28)25(24(30)31,20(26)17-8-4-2-5-9-17)33-23(29)18-10-6-3-7-11-18/h2-15,21H,1H3,(H,27,28)(H,30,31).
What are the key properties of 2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic acid?
2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic acid has a molecular weight of 448.43 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic acid is sourced from PubChem (CID 68556881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).