methyl (E)-4-(3-chloro-4-fluoroanilino)-4-oxobut-2-enoate

C11H9ClFNO3 — CID 851926

IUPACmethyl (E)-4-(3-chloro-4-fluoroanilino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H9ClFNO3/c1-17-11(16)5-4-10(15)14-7-2-3-9(13)8(12)6-7/h2-6H,1H3,(H,14,15)/b5-4+
InChIKeyVCJSVGVDXZZWKL-SNAWJCMRSA-N
MW257.65 g/mol
LogP2.15
Rot. Bonds3

About methyl (E)-4-(3-chloro-4-fluoroanilino)-4-oxobut-2-enoate

methyl (E)-4-(3-chloro-4-fluoroanilino)-4-oxobut-2-enoate (PubChem CID 851926) has the molecular formula C11H9ClFNO3 and a molecular weight of 257.65 g/mol. Its IUPAC name is methyl (E)-4-(3-chloro-4-fluoroanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(3-chloro-4-fluoroanilino)-4-oxobut-2-enoate
PubChem CID851926
Molecular FormulaC11H9ClFNO3
Molecular Weight257.65 g/mol
Exact Mass257.03
IUPAC Namemethyl (E)-4-(3-chloro-4-fluoroanilino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H9ClFNO3/c1-17-11(16)5-4-10(15)14-7-2-3-9(13)8(12)6-7/h2-6H,1H3,(H,14,15)/b5-4+
InChIKeyVCJSVGVDXZZWKL-SNAWJCMRSA-N
XLogP2.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.65
LogP ≤ 52.15
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(3-chloro-4-fluoroanilino)-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-(3-chloro-4-fluoroanilino)-4-oxobut-2-enoate (CID 851926) is methyl (E)-4-(3-chloro-4-fluoroanilino)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-(3-chloro-4-fluoroanilino)-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-(3-chloro-4-fluoroanilino)-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of methyl (E)-4-(3-chloro-4-fluoroanilino)-4-oxobut-2-enoate?
The InChIKey is VCJSVGVDXZZWKL-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H9ClFNO3/c1-17-11(16)5-4-10(15)14-7-2-3-9(13)8(12)6-7/h2-6H,1H3,(H,14,15)/b5-4+.
What are the key properties of methyl (E)-4-(3-chloro-4-fluoroanilino)-4-oxobut-2-enoate?
methyl (E)-4-(3-chloro-4-fluoroanilino)-4-oxobut-2-enoate has a molecular weight of 257.65 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(3-chloro-4-fluoroanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 851926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).