3,3-diphenylprop-2-enyl 3-oxobutanoate

C19H18O3 — CID 12031418

IUPAC3,3-diphenylprop-2-enyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H18O3/c1-15(20)14-19(21)22-13-12-18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-12H,13-14H2,1H3
InChIKeyIPXCTIIDQBDTQM-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.64
Rot. Bonds6

About 3,3-diphenylprop-2-enyl 3-oxobutanoate

3,3-diphenylprop-2-enyl 3-oxobutanoate (PubChem CID 12031418) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3,3-diphenylprop-2-enyl 3-oxobutanoate.

Molecular Properties

Compound Name3,3-diphenylprop-2-enyl 3-oxobutanoate
PubChem CID12031418
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name3,3-diphenylprop-2-enyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H18O3/c1-15(20)14-19(21)22-13-12-18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-12H,13-14H2,1H3
InChIKeyIPXCTIIDQBDTQM-UHFFFAOYSA-N
XLogP3.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.64
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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Related Compounds

Cinnamyl butyrate
CID 5355254
Cinnamyl isovalerate
CID 5355855
Ethyl 3-oxo-2-(phenylmethylene)butanoate
CID 249817
Cinnamyl valerate
CID 5367959
Cinnamyl-beta-phenylpropionate
CID 5368395
2,5-Bis(methoxycarbonyl)-3,4-diphenylcyclopentadienone
CID 2825971
4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione
CID 5291593
Benzylidene-benzoylacetic acid ethyl ester
CID 140230
Butanoic acid 3-phenyl-2-propenyl ester
CID 7664
3-Methylbutanoic acid 3-phenyl-2-propenyl ester
CID 61091
Methyl beta-phenylcinnamate
CID 4444925
Ethyl 2-benzoyl-3-phenylacrylate
CID 6374940

Frequently Asked Questions

What is the IUPAC name of 3,3-diphenylprop-2-enyl 3-oxobutanoate?
The IUPAC name of 3,3-diphenylprop-2-enyl 3-oxobutanoate (CID 12031418) is 3,3-diphenylprop-2-enyl 3-oxobutanoate.
What is the SMILES notation for 3,3-diphenylprop-2-enyl 3-oxobutanoate?
The canonical SMILES for 3,3-diphenylprop-2-enyl 3-oxobutanoate is CC(=O)CC(=O)OCC=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3,3-diphenylprop-2-enyl 3-oxobutanoate?
The InChIKey is IPXCTIIDQBDTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3/c1-15(20)14-19(21)22-13-12-18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-12H,13-14H2,1H3.
What are the key properties of 3,3-diphenylprop-2-enyl 3-oxobutanoate?
3,3-diphenylprop-2-enyl 3-oxobutanoate has a molecular weight of 294.35 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diphenylprop-2-enyl 3-oxobutanoate is sourced from PubChem (CID 12031418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).