[3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

C23H19N3O5 — CID 51061435

IUPAC[3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)C(=O)Nc3ccccc3)c2)cc1
InChIInChI=1S/C23H19N3O5/c1-30-19-12-10-17(11-13-19)23(29)31-20-9-5-6-16(14-20)15-24-26-22(28)21(27)25-18-7-3-2-4-8-18/h2-15H,1H3,(H,25,27)(H,26,28)/b24-15+
InChIKeyLBKJQXIJVPCWHF-BUVRLJJBSA-N
MW417.42 g/mol
LogP3.00
Rot. Bonds6

About [3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

[3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 51061435) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is [3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
PubChem CID51061435
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Name[3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)C(=O)Nc3ccccc3)c2)cc1
InChIInChI=1S/C23H19N3O5/c1-30-19-12-10-17(11-13-19)23(29)31-20-9-5-6-16(14-20)15-24-26-22(28)21(27)25-18-7-3-2-4-8-18/h2-15H,1H3,(H,25,27)(H,26,28)/b24-15+
InChIKeyLBKJQXIJVPCWHF-BUVRLJJBSA-N
XLogP3.00
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.00
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 5223092
[3-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5190815
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51060821
[3-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3857294
[4-[[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4187456
[3-[(carbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
CID 958120
[3-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 1001770
[3-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3728498
methyl 4-[[2-oxo-2-[(2Z)-2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]acetyl]amino]benzoate
CID 133240898
[4-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3583709
[2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 19659419
[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 51060761

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 51061435) is [3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)C(=O)Nc3ccccc3)c2)cc1.
What is the InChIKey of [3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The InChIKey is LBKJQXIJVPCWHF-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-30-19-12-10-17(11-13-19)23(29)31-20-9-5-6-16(14-20)15-24-26-22(28)21(27)25-18-7-3-2-4-8-18/h2-15H,1H3,(H,25,27)(H,26,28)/b24-15+.
What are the key properties of [3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
[3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 417.42 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 51061435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).