(2-oxo-1,2-diphenylethyl) but-3-enoate

C18H16O3 — CID 175286629

IUPAC(2-oxo-1,2-diphenylethyl) but-3-enoate
SMILESC=CCC(=O)OC(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16O3/c1-2-9-16(19)21-18(15-12-7-4-8-13-15)17(20)14-10-5-3-6-11-14/h2-8,10-13,18H,1,9H2
InChIKeyDFFUMHHDZWRSSL-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.73
Rot. Bonds6

About (2-oxo-1,2-diphenylethyl) but-3-enoate

(2-oxo-1,2-diphenylethyl) but-3-enoate (PubChem CID 175286629) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2-oxo-1,2-diphenylethyl) but-3-enoate.

Molecular Properties

Compound Name(2-oxo-1,2-diphenylethyl) but-3-enoate
PubChem CID175286629
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name(2-oxo-1,2-diphenylethyl) but-3-enoate
SMILESC=CCC(=O)OC(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16O3/c1-2-9-16(19)21-18(15-12-7-4-8-13-15)17(20)14-10-5-3-6-11-14/h2-8,10-13,18H,1,9H2
InChIKeyDFFUMHHDZWRSSL-UHFFFAOYSA-N
XLogP3.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-1,2-diphenyl-2-prop-2-enoxyethanone
CID 10912011
(2-oxo-1,2-diphenylethyl) 2-(N-phenylanilino)acetate
CID 23906655
(2-oxo-1,2-diphenylethyl) 2,2-diphenylacetate
CID 2935756
(2-oxo-1,2-diphenylethyl) 2-(2-methylphenoxy)acetate
CID 2912459
bis(2-(2-oxo-1,2-diphenylethoxy)-1,2-diphenylethanone);hydrate
CID 19854989
(2-oxo-1,2-diphenylethyl) 2-(4-chlorophenoxy)acetate
CID 3488846
(2-oxo-1,2-diphenylethyl) 2,2,2-trichloroacetate
CID 101263955
[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-phenylprop-2-enoate
CID 776025
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-phenylacetate
CID 2926303
[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 4-oxo-4-phenylbutanoate
CID 7079593
(2-oxo-1,2-diphenylethyl) 2-(4-cyanophenoxy)acetate
CID 23990439
(2-oxo-1,2-diphenylethyl) acetate;1-phenylpropan-1-one
CID 174950193

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,2-diphenylethyl) but-3-enoate?
The IUPAC name of (2-oxo-1,2-diphenylethyl) but-3-enoate (CID 175286629) is (2-oxo-1,2-diphenylethyl) but-3-enoate.
What is the SMILES notation for (2-oxo-1,2-diphenylethyl) but-3-enoate?
The canonical SMILES for (2-oxo-1,2-diphenylethyl) but-3-enoate is C=CCC(=O)OC(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2-oxo-1,2-diphenylethyl) but-3-enoate?
The InChIKey is DFFUMHHDZWRSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-2-9-16(19)21-18(15-12-7-4-8-13-15)17(20)14-10-5-3-6-11-14/h2-8,10-13,18H,1,9H2.
What are the key properties of (2-oxo-1,2-diphenylethyl) but-3-enoate?
(2-oxo-1,2-diphenylethyl) but-3-enoate has a molecular weight of 280.32 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,2-diphenylethyl) but-3-enoate is sourced from PubChem (CID 175286629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).