[4-bromo-2-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate

C21H17BrN4O4 — CID 3427564

IUPAC[4-bromo-2-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2cnccn2)cc1
InChIInChI=1S/C21H17BrN4O4/c1-2-29-17-6-3-14(4-7-17)21(28)30-19-8-5-16(22)11-15(19)12-25-26-20(27)18-13-23-9-10-24-18/h3-13H,2H2,1H3,(H,26,27)
InChIKeyTYDDGVPTLYVLQJ-UHFFFAOYSA-N
MW469.30 g/mol
LogP3.62
Rot. Bonds7

About [4-bromo-2-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate

[4-bromo-2-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate (PubChem CID 3427564) has the molecular formula C21H17BrN4O4 and a molecular weight of 469.30 g/mol. Its IUPAC name is [4-bromo-2-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
PubChem CID3427564
Molecular FormulaC21H17BrN4O4
Molecular Weight469.30 g/mol
Exact Mass468.04
IUPAC Name[4-bromo-2-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2cnccn2)cc1
InChIInChI=1S/C21H17BrN4O4/c1-2-29-17-6-3-14(4-7-17)21(28)30-19-8-5-16(22)11-15(19)12-25-26-20(27)18-13-23-9-10-24-18/h3-13H,2H2,1H3,(H,26,27)
InChIKeyTYDDGVPTLYVLQJ-UHFFFAOYSA-N
XLogP3.62
TPSA102.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.30
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-bromo-2-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6161324
[4-bromo-2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 5061041
[4-bromo-2-[[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5146175
[4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4166243
[4-bromo-2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3846842
[4-bromo-2-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 4292362
[4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3742851
[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3695688
[4-bromo-2-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6147330
[4-bromo-2-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 3300833
N-[(4-ethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 760521
[4-bromo-2-[[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3813427

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
The IUPAC name of [4-bromo-2-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate (CID 3427564) is [4-bromo-2-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-bromo-2-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-bromo-2-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2cnccn2)cc1.
What is the InChIKey of [4-bromo-2-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
The InChIKey is TYDDGVPTLYVLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O4/c1-2-29-17-6-3-14(4-7-17)21(28)30-19-8-5-16(22)11-15(19)12-25-26-20(27)18-13-23-9-10-24-18/h3-13H,2H2,1H3,(H,26,27).
What are the key properties of [4-bromo-2-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
[4-bromo-2-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate has a molecular weight of 469.30 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 3427564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).