(3-benzoyl-2,4-dioxo-4-phenylbutanoyl) benzoate

C24H16O6 — CID 174417221

IUPAC(3-benzoyl-2,4-dioxo-4-phenylbutanoyl) benzoate
SMILESO=C(OC(=O)c1ccccc1)C(=O)C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C24H16O6/c25-20(16-10-4-1-5-11-16)19(21(26)17-12-6-2-7-13-17)22(27)24(29)30-23(28)18-14-8-3-9-15-18/h1-15,19H
InChIKeyXZMOTXFNVJDNMC-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.32
Rot. Bonds7

About (3-benzoyl-2,4-dioxo-4-phenylbutanoyl) benzoate

(3-benzoyl-2,4-dioxo-4-phenylbutanoyl) benzoate (PubChem CID 174417221) has the molecular formula C24H16O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is (3-benzoyl-2,4-dioxo-4-phenylbutanoyl) benzoate.

Molecular Properties

Compound Name(3-benzoyl-2,4-dioxo-4-phenylbutanoyl) benzoate
PubChem CID174417221
Molecular FormulaC24H16O6
Molecular Weight400.39 g/mol
Exact Mass400.09
IUPAC Name(3-benzoyl-2,4-dioxo-4-phenylbutanoyl) benzoate
SMILESO=C(OC(=O)c1ccccc1)C(=O)C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C24H16O6/c25-20(16-10-4-1-5-11-16)19(21(26)17-12-6-2-7-13-17)22(27)24(29)30-23(28)18-14-8-3-9-15-18/h1-15,19H
InChIKeyXZMOTXFNVJDNMC-UHFFFAOYSA-N
XLogP3.32
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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CID 174449626
CID 162308474
CID 162308474
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4-benzoylheptane-3,5-dione
CID 107431218
benzoyl benzoate;benzoyl chloride
CID 157050310
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
(2R)-2-[benzoyloxycarbonyl(methyl)amino]propanoic acid
CID 87701580
oxaldehydoyl benzoate
CID 54378501
benzoyloxycarbonylperoxyperoxycarbonyl benzoate
CID 54252769
dibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid
CID 158220353
[(2R)-2-hydroxy-2-phenylacetyl] benzoate
CID 139898238
(2-cyanoacetyl) benzoate
CID 91061587

Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-2,4-dioxo-4-phenylbutanoyl) benzoate?
The IUPAC name of (3-benzoyl-2,4-dioxo-4-phenylbutanoyl) benzoate (CID 174417221) is (3-benzoyl-2,4-dioxo-4-phenylbutanoyl) benzoate.
What is the SMILES notation for (3-benzoyl-2,4-dioxo-4-phenylbutanoyl) benzoate?
The canonical SMILES for (3-benzoyl-2,4-dioxo-4-phenylbutanoyl) benzoate is O=C(OC(=O)c1ccccc1)C(=O)C(C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of (3-benzoyl-2,4-dioxo-4-phenylbutanoyl) benzoate?
The InChIKey is XZMOTXFNVJDNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O6/c25-20(16-10-4-1-5-11-16)19(21(26)17-12-6-2-7-13-17)22(27)24(29)30-23(28)18-14-8-3-9-15-18/h1-15,19H.
What are the key properties of (3-benzoyl-2,4-dioxo-4-phenylbutanoyl) benzoate?
(3-benzoyl-2,4-dioxo-4-phenylbutanoyl) benzoate has a molecular weight of 400.39 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-2,4-dioxo-4-phenylbutanoyl) benzoate is sourced from PubChem (CID 174417221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).