4-[3-(4-fluorobenzoyl)-2-methylphenyl]but-2-enyl acetate

C20H19FO3 — CID 54161177

IUPAC4-[3-(4-fluorobenzoyl)-2-methylphenyl]but-2-enyl acetate
SMILESCC(=O)OCC=CCc1cccc(C(=O)c2ccc(F)cc2)c1C
InChIInChI=1S/C20H19FO3/c1-14-16(6-3-4-13-24-15(2)22)7-5-8-19(14)20(23)17-9-11-18(21)12-10-17/h3-5,7-12H,6,13H2,1-2H3
InChIKeyOOMXGWONBYXIRY-UHFFFAOYSA-N
MW326.37 g/mol
LogP4.03
Rot. Bonds6

About 4-[3-(4-fluorobenzoyl)-2-methylphenyl]but-2-enyl acetate

4-[3-(4-fluorobenzoyl)-2-methylphenyl]but-2-enyl acetate (PubChem CID 54161177) has the molecular formula C20H19FO3 and a molecular weight of 326.37 g/mol. Its IUPAC name is 4-[3-(4-fluorobenzoyl)-2-methylphenyl]but-2-enyl acetate.

Molecular Properties

Compound Name4-[3-(4-fluorobenzoyl)-2-methylphenyl]but-2-enyl acetate
PubChem CID54161177
Molecular FormulaC20H19FO3
Molecular Weight326.37 g/mol
Exact Mass326.13
IUPAC Name4-[3-(4-fluorobenzoyl)-2-methylphenyl]but-2-enyl acetate
SMILESCC(=O)OCC=CCc1cccc(C(=O)c2ccc(F)cc2)c1C
InChIInChI=1S/C20H19FO3/c1-14-16(6-3-4-13-24-15(2)22)7-5-8-19(14)20(23)17-9-11-18(21)12-10-17/h3-5,7-12H,6,13H2,1-2H3
InChIKeyOOMXGWONBYXIRY-UHFFFAOYSA-N
XLogP4.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorobenzoyl)-2-methylphenyl]but-2-enyl acetate?
The IUPAC name of 4-[3-(4-fluorobenzoyl)-2-methylphenyl]but-2-enyl acetate (CID 54161177) is 4-[3-(4-fluorobenzoyl)-2-methylphenyl]but-2-enyl acetate.
What is the SMILES notation for 4-[3-(4-fluorobenzoyl)-2-methylphenyl]but-2-enyl acetate?
The canonical SMILES for 4-[3-(4-fluorobenzoyl)-2-methylphenyl]but-2-enyl acetate is CC(=O)OCC=CCc1cccc(C(=O)c2ccc(F)cc2)c1C.
What is the InChIKey of 4-[3-(4-fluorobenzoyl)-2-methylphenyl]but-2-enyl acetate?
The InChIKey is OOMXGWONBYXIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FO3/c1-14-16(6-3-4-13-24-15(2)22)7-5-8-19(14)20(23)17-9-11-18(21)12-10-17/h3-5,7-12H,6,13H2,1-2H3.
What are the key properties of 4-[3-(4-fluorobenzoyl)-2-methylphenyl]but-2-enyl acetate?
4-[3-(4-fluorobenzoyl)-2-methylphenyl]but-2-enyl acetate has a molecular weight of 326.37 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorobenzoyl)-2-methylphenyl]but-2-enyl acetate is sourced from PubChem (CID 54161177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).