3-(4-fluorophenyl)-2,4,4-trimethoxybut-1-en-1-one

C13H15FO4 — CID 87392983

IUPAC3-(4-fluorophenyl)-2,4,4-trimethoxybut-1-en-1-one
SMILESCOC(=C=O)C(c1ccc(F)cc1)C(OC)OC
InChIInChI=1S/C13H15FO4/c1-16-11(8-15)12(13(17-2)18-3)9-4-6-10(14)7-5-9/h4-7,12-13H,1-3H3
InChIKeyIJEFPJWMYYYFCG-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.89
Rot. Bonds6

About 3-(4-fluorophenyl)-2,4,4-trimethoxybut-1-en-1-one

3-(4-fluorophenyl)-2,4,4-trimethoxybut-1-en-1-one (PubChem CID 87392983) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2,4,4-trimethoxybut-1-en-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2,4,4-trimethoxybut-1-en-1-one
PubChem CID87392983
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Name3-(4-fluorophenyl)-2,4,4-trimethoxybut-1-en-1-one
SMILESCOC(=C=O)C(c1ccc(F)cc1)C(OC)OC
InChIInChI=1S/C13H15FO4/c1-16-11(8-15)12(13(17-2)18-3)9-4-6-10(14)7-5-9/h4-7,12-13H,1-3H3
InChIKeyIJEFPJWMYYYFCG-UHFFFAOYSA-N
XLogP1.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2,4,4-trimethoxybut-1-en-1-one?
The IUPAC name of 3-(4-fluorophenyl)-2,4,4-trimethoxybut-1-en-1-one (CID 87392983) is 3-(4-fluorophenyl)-2,4,4-trimethoxybut-1-en-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2,4,4-trimethoxybut-1-en-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-2,4,4-trimethoxybut-1-en-1-one is COC(=C=O)C(c1ccc(F)cc1)C(OC)OC.
What is the InChIKey of 3-(4-fluorophenyl)-2,4,4-trimethoxybut-1-en-1-one?
The InChIKey is IJEFPJWMYYYFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c1-16-11(8-15)12(13(17-2)18-3)9-4-6-10(14)7-5-9/h4-7,12-13H,1-3H3.
What are the key properties of 3-(4-fluorophenyl)-2,4,4-trimethoxybut-1-en-1-one?
3-(4-fluorophenyl)-2,4,4-trimethoxybut-1-en-1-one has a molecular weight of 254.26 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2,4,4-trimethoxybut-1-en-1-one is sourced from PubChem (CID 87392983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).