methyl (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-oxobut-2-enoate

C11H9ClFNO3 — CID 10658825

IUPACmethyl (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C(N)=C/C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H9ClFNO3/c1-17-11(16)9(14)5-10(15)6-2-3-8(13)7(12)4-6/h2-5H,14H2,1H3/b9-5-
InChIKeyHMYZPDPUQBSFAO-UITAMQMPSA-N
MW257.65 g/mol
LogP1.68
Rot. Bonds3

About methyl (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-oxobut-2-enoate

methyl (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-oxobut-2-enoate (PubChem CID 10658825) has the molecular formula C11H9ClFNO3 and a molecular weight of 257.65 g/mol. Its IUPAC name is methyl (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-oxobut-2-enoate
PubChem CID10658825
Molecular FormulaC11H9ClFNO3
Molecular Weight257.65 g/mol
Exact Mass257.03
IUPAC Namemethyl (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C(N)=C/C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H9ClFNO3/c1-17-11(16)9(14)5-10(15)6-2-3-8(13)7(12)4-6/h2-5H,14H2,1H3/b9-5-
InChIKeyHMYZPDPUQBSFAO-UITAMQMPSA-N
XLogP1.68
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.65
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-oxobut-2-enoate (CID 10658825) is methyl (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-oxobut-2-enoate is COC(=O)/C(N)=C/C(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of methyl (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-oxobut-2-enoate?
The InChIKey is HMYZPDPUQBSFAO-UITAMQMPSA-N. The full InChI is InChI=1S/C11H9ClFNO3/c1-17-11(16)9(14)5-10(15)6-2-3-8(13)7(12)4-6/h2-5H,14H2,1H3/b9-5-.
What are the key properties of methyl (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-oxobut-2-enoate?
methyl (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-oxobut-2-enoate has a molecular weight of 257.65 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 10658825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).