[(E)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enyl] 3-oxobutanoate

C15H18FNO3 — CID 174670646

IUPAC[(E)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OC/C(C)=C(\C)c1ccc(F)c(N)c1
InChIInChI=1S/C15H18FNO3/c1-9(8-20-15(19)6-10(2)18)11(3)12-4-5-13(16)14(17)7-12/h4-5,7H,6,8,17H2,1-3H3/b11-9+
InChIKeyCASWVMJNLBXEEE-PKNBQFBNSA-N
MW279.31 g/mol
LogP2.72
Rot. Bonds5

About [(E)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enyl] 3-oxobutanoate

[(E)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enyl] 3-oxobutanoate (PubChem CID 174670646) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is [(E)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enyl] 3-oxobutanoate.

Molecular Properties

Compound Name[(E)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enyl] 3-oxobutanoate
PubChem CID174670646
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name[(E)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OC/C(C)=C(\C)c1ccc(F)c(N)c1
InChIInChI=1S/C15H18FNO3/c1-9(8-20-15(19)6-10(2)18)11(3)12-4-5-13(16)14(17)7-12/h4-5,7H,6,8,17H2,1-3H3/b11-9+
InChIKeyCASWVMJNLBXEEE-PKNBQFBNSA-N
XLogP2.72
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enyl] 3-oxobutanoate?
The IUPAC name of [(E)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enyl] 3-oxobutanoate (CID 174670646) is [(E)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enyl] 3-oxobutanoate.
What is the SMILES notation for [(E)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enyl] 3-oxobutanoate?
The canonical SMILES for [(E)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enyl] 3-oxobutanoate is CC(=O)CC(=O)OC/C(C)=C(\C)c1ccc(F)c(N)c1.
What is the InChIKey of [(E)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enyl] 3-oxobutanoate?
The InChIKey is CASWVMJNLBXEEE-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-9(8-20-15(19)6-10(2)18)11(3)12-4-5-13(16)14(17)7-12/h4-5,7H,6,8,17H2,1-3H3/b11-9+.
What are the key properties of [(E)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enyl] 3-oxobutanoate?
[(E)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enyl] 3-oxobutanoate has a molecular weight of 279.31 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enyl] 3-oxobutanoate is sourced from PubChem (CID 174670646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).