butyl 2-benzoyl-4-oxo-4-phenylbutanoate

C21H22O4 — CID 101230883

IUPACbutyl 2-benzoyl-4-oxo-4-phenylbutanoate
SMILESCCCCOC(=O)C(CC(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C21H22O4/c1-2-3-14-25-21(24)18(20(23)17-12-8-5-9-13-17)15-19(22)16-10-6-4-7-11-16/h4-13,18H,2-3,14-15H2,1H3
InChIKeyOFLOMHZKNULYDD-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.10
Rot. Bonds9

About butyl 2-benzoyl-4-oxo-4-phenylbutanoate

butyl 2-benzoyl-4-oxo-4-phenylbutanoate (PubChem CID 101230883) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is butyl 2-benzoyl-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namebutyl 2-benzoyl-4-oxo-4-phenylbutanoate
PubChem CID101230883
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Namebutyl 2-benzoyl-4-oxo-4-phenylbutanoate
SMILESCCCCOC(=O)C(CC(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C21H22O4/c1-2-3-14-25-21(24)18(20(23)17-12-8-5-9-13-17)15-19(22)16-10-6-4-7-11-16/h4-13,18H,2-3,14-15H2,1H3
InChIKeyOFLOMHZKNULYDD-UHFFFAOYSA-N
XLogP4.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-benzoyl-4-oxo-4-phenylbutanoate?
The IUPAC name of butyl 2-benzoyl-4-oxo-4-phenylbutanoate (CID 101230883) is butyl 2-benzoyl-4-oxo-4-phenylbutanoate.
What is the SMILES notation for butyl 2-benzoyl-4-oxo-4-phenylbutanoate?
The canonical SMILES for butyl 2-benzoyl-4-oxo-4-phenylbutanoate is CCCCOC(=O)C(CC(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of butyl 2-benzoyl-4-oxo-4-phenylbutanoate?
The InChIKey is OFLOMHZKNULYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-2-3-14-25-21(24)18(20(23)17-12-8-5-9-13-17)15-19(22)16-10-6-4-7-11-16/h4-13,18H,2-3,14-15H2,1H3.
What are the key properties of butyl 2-benzoyl-4-oxo-4-phenylbutanoate?
butyl 2-benzoyl-4-oxo-4-phenylbutanoate has a molecular weight of 338.40 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-benzoyl-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 101230883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).