methyl 2-[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate

C18H16BrN3O5 — CID 94832752

IUPACmethyl 2-[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H16BrN3O5/c1-26-16(23)11-27-15-8-2-12(3-9-15)10-20-22-18(25)17(24)21-14-6-4-13(19)5-7-14/h2-10H,11H2,1H3,(H,21,24)(H,22,25)/b20-10-
InChIKeyVFKYOAUATCLRNM-JMIUGGIZSA-N
MW434.25 g/mol
LogP2.09
Rot. Bonds6

About methyl 2-[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 94832752) has the molecular formula C18H16BrN3O5 and a molecular weight of 434.25 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID94832752
Molecular FormulaC18H16BrN3O5
Molecular Weight434.25 g/mol
Exact Mass433.03
IUPAC Namemethyl 2-[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H16BrN3O5/c1-26-16(23)11-27-15-8-2-12(3-9-15)10-20-22-18(25)17(24)21-14-6-4-13(19)5-7-14/h2-10H,11H2,1H3,(H,21,24)(H,22,25)/b20-10-
InChIKeyVFKYOAUATCLRNM-JMIUGGIZSA-N
XLogP2.09
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.25
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-bromophenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 94832756
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126268678
methyl 2-[4-[(Z)-[[2-(3-chloro-4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94832891
N'-[(Z)-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126156999
methyl 2-[4-[(E)-(2-methylpropanoylhydrazinylidene)methyl]phenoxy]acetate
CID 94833193
methyl 2-[4-[(4-bromophenyl)iminomethyl]phenoxy]acetate
CID 3677124
methyl 2-[4-[(Z)-[[2-(2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94832671
methyl 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 21370780
N-(4-prop-2-enoxyphenyl)-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 8989337
N'-[(Z)-(4-methoxyphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8900317
N-(4-bromophenyl)-N'-[(Z)-(4-chlorophenyl)methylideneamino]oxamide
CID 6146387
[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6002745

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 94832752) is methyl 2-[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of methyl 2-[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is VFKYOAUATCLRNM-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H16BrN3O5/c1-26-16(23)11-27-15-8-2-12(3-9-15)10-20-22-18(25)17(24)21-14-6-4-13(19)5-7-14/h2-10H,11H2,1H3,(H,21,24)(H,22,25)/b20-10-.
What are the key properties of methyl 2-[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 434.25 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 94832752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).