3,3-bis(4-fluorophenyl)prop-2-enyl 3-oxobutanoate

C19H16F2O3 — CID 102035568

IUPAC3,3-bis(4-fluorophenyl)prop-2-enyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H16F2O3/c1-13(22)12-19(23)24-11-10-18(14-2-6-16(20)7-3-14)15-4-8-17(21)9-5-15/h2-10H,11-12H2,1H3
InChIKeyJSMAMZIOKXDCGP-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.92
Rot. Bonds6

About 3,3-bis(4-fluorophenyl)prop-2-enyl 3-oxobutanoate

3,3-bis(4-fluorophenyl)prop-2-enyl 3-oxobutanoate (PubChem CID 102035568) has the molecular formula C19H16F2O3 and a molecular weight of 330.33 g/mol. Its IUPAC name is 3,3-bis(4-fluorophenyl)prop-2-enyl 3-oxobutanoate.

Molecular Properties

Compound Name3,3-bis(4-fluorophenyl)prop-2-enyl 3-oxobutanoate
PubChem CID102035568
Molecular FormulaC19H16F2O3
Molecular Weight330.33 g/mol
Exact Mass330.11
IUPAC Name3,3-bis(4-fluorophenyl)prop-2-enyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H16F2O3/c1-13(22)12-19(23)24-11-10-18(14-2-6-16(20)7-3-14)15-4-8-17(21)9-5-15/h2-10H,11-12H2,1H3
InChIKeyJSMAMZIOKXDCGP-UHFFFAOYSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.92
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 3,3-bis(4-fluorophenyl)prop-2-enyl 3-oxobutanoate?
The IUPAC name of 3,3-bis(4-fluorophenyl)prop-2-enyl 3-oxobutanoate (CID 102035568) is 3,3-bis(4-fluorophenyl)prop-2-enyl 3-oxobutanoate.
What is the SMILES notation for 3,3-bis(4-fluorophenyl)prop-2-enyl 3-oxobutanoate?
The canonical SMILES for 3,3-bis(4-fluorophenyl)prop-2-enyl 3-oxobutanoate is CC(=O)CC(=O)OCC=C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 3,3-bis(4-fluorophenyl)prop-2-enyl 3-oxobutanoate?
The InChIKey is JSMAMZIOKXDCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2O3/c1-13(22)12-19(23)24-11-10-18(14-2-6-16(20)7-3-14)15-4-8-17(21)9-5-15/h2-10H,11-12H2,1H3.
What are the key properties of 3,3-bis(4-fluorophenyl)prop-2-enyl 3-oxobutanoate?
3,3-bis(4-fluorophenyl)prop-2-enyl 3-oxobutanoate has a molecular weight of 330.33 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-fluorophenyl)prop-2-enyl 3-oxobutanoate is sourced from PubChem (CID 102035568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).