[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

C23H18BrN3O4 — CID 6002745

IUPAC[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)C(=O)Nc3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C23H18BrN3O4/c1-15-2-6-17(7-3-15)23(30)31-20-12-4-16(5-13-20)14-25-27-22(29)21(28)26-19-10-8-18(24)9-11-19/h2-14H,1H3,(H,26,28)(H,27,29)/b25-14-
InChIKeyDSLZYYYTRNIAMD-QFEZKATASA-N
MW480.32 g/mol
LogP4.07
Rot. Bonds5

About [4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 6002745) has the molecular formula C23H18BrN3O4 and a molecular weight of 480.32 g/mol. Its IUPAC name is [4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
PubChem CID6002745
Molecular FormulaC23H18BrN3O4
Molecular Weight480.32 g/mol
Exact Mass479.05
IUPAC Name[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)C(=O)Nc3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C23H18BrN3O4/c1-15-2-6-17(7-3-15)23(30)31-20-12-4-16(5-13-20)14-25-27-22(29)21(28)26-19-10-8-18(24)9-11-19/h2-14H,1H3,(H,26,28)(H,27,29)/b25-14-
InChIKeyDSLZYYYTRNIAMD-QFEZKATASA-N
XLogP4.07
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.32
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060162
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51060821
[4-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5334777
[4-[(E)-[[2-(2,4-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 19661026
[4-[(E)-[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 19659684
[4-[(acetylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 4148023
[3-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5190815
[4-[(acetylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 5115377
[4-[(E)-[[2-(3,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 19661644
[3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 5223092
[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 51060761
[4-[(Z)-[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6300034

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 6002745) is [4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)C(=O)Nc3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of [4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The InChIKey is DSLZYYYTRNIAMD-QFEZKATASA-N. The full InChI is InChI=1S/C23H18BrN3O4/c1-15-2-6-17(7-3-15)23(30)31-20-12-4-16(5-13-20)14-25-27-22(29)21(28)26-19-10-8-18(24)9-11-19/h2-14H,1H3,(H,26,28)(H,27,29)/b25-14-.
What are the key properties of [4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 480.32 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 6002745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).