ethyl 4-[[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate

C18H16BrN3O5 — CID 136911270

IUPACethyl 4-[[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2O)cc1
InChIInChI=1S/C18H16BrN3O5/c1-2-27-18(26)11-3-6-14(7-4-11)21-16(24)17(25)22-20-10-12-9-13(19)5-8-15(12)23/h3-10,23H,2H2,1H3,(H,21,24)(H,22,25)/b20-10+
InChIKeyCKQOLMUXMAYYQR-KEBDBYFISA-N
MW434.25 g/mol
LogP2.42
Rot. Bonds5

About ethyl 4-[[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate

ethyl 4-[[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate (PubChem CID 136911270) has the molecular formula C18H16BrN3O5 and a molecular weight of 434.25 g/mol. Its IUPAC name is ethyl 4-[[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
PubChem CID136911270
Molecular FormulaC18H16BrN3O5
Molecular Weight434.25 g/mol
Exact Mass433.03
IUPAC Nameethyl 4-[[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2O)cc1
InChIInChI=1S/C18H16BrN3O5/c1-2-27-18(26)11-3-6-14(7-4-11)21-16(24)17(25)22-20-10-12-9-13(19)5-8-15(12)23/h3-10,23H,2H2,1H3,(H,21,24)(H,22,25)/b20-10+
InChIKeyCKQOLMUXMAYYQR-KEBDBYFISA-N
XLogP2.42
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.25
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-(4-acetamidophenyl)-N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]oxamide
CID 135606590
N-(4-acetamidophenyl)-N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]oxamide
CID 4578192
ethyl 4-[[2-[(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94846386
methyl 4-[[2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 133240884
[4-bromo-2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3846842
ethyl 4-[[2-[(2Z)-2-(naphthalen-1-ylmethylidene)hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94846550
N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)oxamide
CID 136909048
N'-[(5-bromo-2-methoxyphenyl)methylideneamino]-N-(4-ethylphenyl)oxamide
CID 3836133
ethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94833454
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-ethylphenyl)oxamide
CID 135615725
ethyl 4-[[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 21211618
[4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3693192

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate (CID 136911270) is ethyl 4-[[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2O)cc1.
What is the InChIKey of ethyl 4-[[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
The InChIKey is CKQOLMUXMAYYQR-KEBDBYFISA-N. The full InChI is InChI=1S/C18H16BrN3O5/c1-2-27-18(26)11-3-6-14(7-4-11)21-16(24)17(25)22-20-10-12-9-13(19)5-8-15(12)23/h3-10,23H,2H2,1H3,(H,21,24)(H,22,25)/b20-10+.
What are the key properties of ethyl 4-[[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
ethyl 4-[[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate has a molecular weight of 434.25 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 136911270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).