[3-[(E)-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate

C23H18BrN3O4 — CID 19659584

IUPAC[3-[(E)-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCc1cc(Br)ccc1NC(=O)C(=O)N/N=C/c1cccc(OC(=O)c2ccccc2)c1
InChIInChI=1S/C23H18BrN3O4/c1-15-12-18(24)10-11-20(15)26-21(28)22(29)27-25-14-16-6-5-9-19(13-16)31-23(30)17-7-3-2-4-8-17/h2-14H,1H3,(H,26,28)(H,27,29)/b25-14+
InChIKeyOWTHPRMWEGHZMS-AFUMVMLFSA-N
MW480.32 g/mol
LogP4.07
Rot. Bonds5

About [3-[(E)-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate

[3-[(E)-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 19659584) has the molecular formula C23H18BrN3O4 and a molecular weight of 480.32 g/mol. Its IUPAC name is [3-[(E)-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[3-[(E)-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID19659584
Molecular FormulaC23H18BrN3O4
Molecular Weight480.32 g/mol
Exact Mass479.05
IUPAC Name[3-[(E)-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCc1cc(Br)ccc1NC(=O)C(=O)N/N=C/c1cccc(OC(=O)c2ccccc2)c1
InChIInChI=1S/C23H18BrN3O4/c1-15-12-18(24)10-11-20(15)26-21(28)22(29)27-25-14-16-6-5-9-19(13-16)31-23(30)17-7-3-2-4-8-17/h2-14H,1H3,(H,26,28)(H,27,29)/b25-14+
InChIKeyOWTHPRMWEGHZMS-AFUMVMLFSA-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

[3-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5190815
N-(4-bromo-2-methylphenyl)-N'-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 19660637
[3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51061435
N-(4-bromo-2-methylphenyl)-N'-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4191535
[3-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 19659836
[4-[(E)-[[2-(2,4-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 19661026
[3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 5223092
[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 41002091
[3-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5011685
N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-(2-methylphenyl)oxamide
CID 8932252
[3-[(E)-[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 19661053
N-(4-bromo-2-methylphenyl)-N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 4068083

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [3-[(E)-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate (CID 19659584) is [3-[(E)-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [3-[(E)-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [3-[(E)-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate is Cc1cc(Br)ccc1NC(=O)C(=O)N/N=C/c1cccc(OC(=O)c2ccccc2)c1.
What is the InChIKey of [3-[(E)-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is OWTHPRMWEGHZMS-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H18BrN3O4/c1-15-12-18(24)10-11-20(15)26-21(28)22(29)27-25-14-16-6-5-9-19(13-16)31-23(30)17-7-3-2-4-8-17/h2-14H,1H3,(H,26,28)(H,27,29)/b25-14+.
What are the key properties of [3-[(E)-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate?
[3-[(E)-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate 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 [3-[(E)-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 19659584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).