ethyl 2-benzhydryl-3-oxobutanoate

C19H20O3 — CID 11580226

IUPACethyl 2-benzhydryl-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20O3/c1-3-22-19(21)17(14(2)20)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17-18H,3H2,1-2H3
InChIKeyXFOWIEAGGSPBRS-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.59
Rot. Bonds6

About ethyl 2-benzhydryl-3-oxobutanoate

ethyl 2-benzhydryl-3-oxobutanoate (PubChem CID 11580226) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is ethyl 2-benzhydryl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-benzhydryl-3-oxobutanoate
PubChem CID11580226
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Nameethyl 2-benzhydryl-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20O3/c1-3-22-19(21)17(14(2)20)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17-18H,3H2,1-2H3
InChIKeyXFOWIEAGGSPBRS-UHFFFAOYSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 2-benzhydryl-3-oxobutanoate?
The IUPAC name of ethyl 2-benzhydryl-3-oxobutanoate (CID 11580226) is ethyl 2-benzhydryl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-benzhydryl-3-oxobutanoate?
The canonical SMILES for ethyl 2-benzhydryl-3-oxobutanoate is CCOC(=O)C(C(C)=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-benzhydryl-3-oxobutanoate?
The InChIKey is XFOWIEAGGSPBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c1-3-22-19(21)17(14(2)20)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17-18H,3H2,1-2H3.
What are the key properties of ethyl 2-benzhydryl-3-oxobutanoate?
ethyl 2-benzhydryl-3-oxobutanoate has a molecular weight of 296.37 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzhydryl-3-oxobutanoate is sourced from PubChem (CID 11580226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).