2,2-dimethylpropyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate

C15H18FNO3 — CID 91704861

IUPAC2,2-dimethylpropyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate
SMILESCC(C)(C)COC(=O)/C=C/C(=O)Nc1ccccc1F
InChIInChI=1S/C15H18FNO3/c1-15(2,3)10-20-14(19)9-8-13(18)17-12-7-5-4-6-11(12)16/h4-9H,10H2,1-3H3,(H,17,18)/b9-8+
InChIKeyLXIIHKZXZJKXMY-CMDGGOBGSA-N
MW279.31 g/mol
LogP2.91
Rot. Bonds4

About 2,2-dimethylpropyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate

2,2-dimethylpropyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate (PubChem CID 91704861) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is 2,2-dimethylpropyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name2,2-dimethylpropyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate
PubChem CID91704861
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name2,2-dimethylpropyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate
SMILESCC(C)(C)COC(=O)/C=C/C(=O)Nc1ccccc1F
InChIInChI=1S/C15H18FNO3/c1-15(2,3)10-20-14(19)9-8-13(18)17-12-7-5-4-6-11(12)16/h4-9H,10H2,1-3H3,(H,17,18)/b9-8+
InChIKeyLXIIHKZXZJKXMY-CMDGGOBGSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N'-(2-fluorophenyl)but-2-enediamide
CID 141192476
ethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4928000
2,2,3,3-tetrafluoropropyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate
CID 2297721
ethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate
CID 131843692
methyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate
CID 12621199
N-(2-fluorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 882978
2-carbamothioyl-N-(2-fluorophenyl)-2-methylbutanamide
CID 114291833
methyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate
CID 851837
2-(1-amino-2-methylpropan-2-yl)oxy-N-(2-fluorophenyl)acetamide
CID 65053278
N-(2-fluorophenyl)-2-iodoacetamide
CID 12611676
ethyl (E)-4-oxo-4-[2-(propan-2-ylcarbamoyl)anilino]but-2-enoate
CID 6234974
1-(2,2-dimethylpropanoylamino)-3-(2-fluorophenyl)urea
CID 17269898

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate?
The IUPAC name of 2,2-dimethylpropyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate (CID 91704861) is 2,2-dimethylpropyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate.
What is the SMILES notation for 2,2-dimethylpropyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate?
The canonical SMILES for 2,2-dimethylpropyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate is CC(C)(C)COC(=O)/C=C/C(=O)Nc1ccccc1F.
What is the InChIKey of 2,2-dimethylpropyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate?
The InChIKey is LXIIHKZXZJKXMY-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-15(2,3)10-20-14(19)9-8-13(18)17-12-7-5-4-6-11(12)16/h4-9H,10H2,1-3H3,(H,17,18)/b9-8+.
What are the key properties of 2,2-dimethylpropyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate?
2,2-dimethylpropyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate has a molecular weight of 279.31 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 91704861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).