[2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate

C23H18BrN3O5 — CID 3265252

IUPAC[2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C23H18BrN3O5/c1-31-19-10-7-15(8-11-19)23(30)32-20-12-9-17(24)13-16(20)14-25-27-22(29)21(28)26-18-5-3-2-4-6-18/h2-14H,1H3,(H,26,28)(H,27,29)
InChIKeyATIVPASJDSLYDP-UHFFFAOYSA-N
MW496.32 g/mol
LogP3.77
Rot. Bonds6

About [2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate

[2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate (PubChem CID 3265252) has the molecular formula C23H18BrN3O5 and a molecular weight of 496.32 g/mol. Its IUPAC name is [2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate
PubChem CID3265252
Molecular FormulaC23H18BrN3O5
Molecular Weight496.32 g/mol
Exact Mass495.04
IUPAC Name[2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C23H18BrN3O5/c1-31-19-10-7-15(8-11-19)23(30)32-20-12-9-17(24)13-16(20)14-25-27-22(29)21(28)26-18-5-3-2-4-6-18/h2-14H,1H3,(H,26,28)(H,27,29)
InChIKeyATIVPASJDSLYDP-UHFFFAOYSA-N
XLogP3.77
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.32
LogP ≤ 53.77
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

[4-bromo-2-[(E)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51060127
[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4550822
[4-bromo-2-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3846996
[4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3693192
methyl 4-[[2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 133240884
N'-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 51060784
[4-bromo-2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3846842
[4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126224374
[2-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 19660644
[4-bromo-2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5014204
[4-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 4225324
N'-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 51061179

Frequently Asked Questions

What is the IUPAC name of [2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate?
The IUPAC name of [2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate (CID 3265252) is [2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate?
The canonical SMILES for [2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of [2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate?
The InChIKey is ATIVPASJDSLYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O5/c1-31-19-10-7-15(8-11-19)23(30)32-20-12-9-17(24)13-16(20)14-25-27-22(29)21(28)26-18-5-3-2-4-6-18/h2-14H,1H3,(H,26,28)(H,27,29).
What are the key properties of [2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate?
[2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate has a molecular weight of 496.32 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate is sourced from PubChem (CID 3265252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).