methyl (Z)-4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoate

C13H13ClFNO5 — CID 58699879

IUPACmethyl (Z)-4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)N(Cc1ccc(F)c(Cl)c1)OC
InChIInChI=1S/C13H13ClFNO5/c1-20-13(19)11(17)6-12(18)16(21-2)7-8-3-4-10(15)9(14)5-8/h3-6,17H,7H2,1-2H3/b11-6-
InChIKeyBVWGPRFEVLMGDS-WDZFZDKYSA-N
MW317.70 g/mol
LogP1.98
Rot. Bonds5

About methyl (Z)-4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoate

methyl (Z)-4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoate (PubChem CID 58699879) has the molecular formula C13H13ClFNO5 and a molecular weight of 317.70 g/mol. Its IUPAC name is methyl (Z)-4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoate
PubChem CID58699879
Molecular FormulaC13H13ClFNO5
Molecular Weight317.70 g/mol
Exact Mass317.05
IUPAC Namemethyl (Z)-4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)N(Cc1ccc(F)c(Cl)c1)OC
InChIInChI=1S/C13H13ClFNO5/c1-20-13(19)11(17)6-12(18)16(21-2)7-8-3-4-10(15)9(14)5-8/h3-6,17H,7H2,1-2H3/b11-6-
InChIKeyBVWGPRFEVLMGDS-WDZFZDKYSA-N
XLogP1.98
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.70
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoate (CID 58699879) is methyl (Z)-4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoate is COC(=O)/C(O)=C/C(=O)N(Cc1ccc(F)c(Cl)c1)OC.
What is the InChIKey of methyl (Z)-4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoate?
The InChIKey is BVWGPRFEVLMGDS-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H13ClFNO5/c1-20-13(19)11(17)6-12(18)16(21-2)7-8-3-4-10(15)9(14)5-8/h3-6,17H,7H2,1-2H3/b11-6-.
What are the key properties of methyl (Z)-4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoate?
methyl (Z)-4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoate has a molecular weight of 317.70 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 58699879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).