methyl 4-[[2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate

C18H16BrN3O5 — CID 133240884

IUPACmethyl 4-[[2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2cc(Br)ccc2OC)cc1
InChIInChI=1S/C18H16BrN3O5/c1-26-15-8-5-13(19)9-12(15)10-20-22-17(24)16(23)21-14-6-3-11(4-7-14)18(25)27-2/h3-10H,1-2H3,(H,21,23)(H,22,24)/b20-10-
InChIKeyVDONHHLKABMHKA-JMIUGGIZSA-N
MW434.25 g/mol
LogP2.33
Rot. Bonds5

About methyl 4-[[2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate

methyl 4-[[2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate (PubChem CID 133240884) has the molecular formula C18H16BrN3O5 and a molecular weight of 434.25 g/mol. Its IUPAC name is methyl 4-[[2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
PubChem CID133240884
Molecular FormulaC18H16BrN3O5
Molecular Weight434.25 g/mol
Exact Mass433.03
IUPAC Namemethyl 4-[[2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2cc(Br)ccc2OC)cc1
InChIInChI=1S/C18H16BrN3O5/c1-26-15-8-5-13(19)9-12(15)10-20-22-17(24)16(23)21-14-6-3-11(4-7-14)18(25)27-2/h3-10H,1-2H3,(H,21,23)(H,22,24)/b20-10-
InChIKeyVDONHHLKABMHKA-JMIUGGIZSA-N
XLogP2.33
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.25
LogP ≤ 52.33
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'}

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Related Compounds

N'-[(5-bromo-2-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 3863592
N'-[(5-bromo-2-methoxyphenyl)methylideneamino]-N-(4-ethylphenyl)oxamide
CID 3836133
[2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate
CID 3265252
[4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3693192
[4-bromo-2-[(E)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51060127
N'-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 51061179
[4-bromo-2-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3846996
ethyl 4-[[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 136911270
1-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 44507819
[4-bromo-2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3846842
[4-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 4225324
N'-[(5-bromo-2-methoxyphenyl)methylideneamino]-N-(4-chloro-2-methylphenyl)oxamide
CID 4159883

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate (CID 133240884) is methyl 4-[[2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2cc(Br)ccc2OC)cc1.
What is the InChIKey of methyl 4-[[2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
The InChIKey is VDONHHLKABMHKA-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H16BrN3O5/c1-26-15-8-5-13(19)9-12(15)10-20-22-17(24)16(23)21-14-6-3-11(4-7-14)18(25)27-2/h3-10H,1-2H3,(H,21,23)(H,22,24)/b20-10-.
What are the key properties of methyl 4-[[2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
methyl 4-[[2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate has a molecular weight of 434.25 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 133240884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).