[4-[[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate

C23H17BrClN3O4 — CID 4988124

IUPAC[4-[[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESCc1c(Cl)cccc1NC(=O)C(=O)NN=Cc1ccc(OC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C23H17BrClN3O4/c1-14-19(25)7-4-8-20(14)27-21(29)22(30)28-26-13-15-9-11-16(12-10-15)32-23(31)17-5-2-3-6-18(17)24/h2-13H,1H3,(H,27,29)(H,28,30)
InChIKeyOMHWWRZPACBVPQ-UHFFFAOYSA-N
MW514.76 g/mol
LogP4.72
Rot. Bonds5

About [4-[[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate

[4-[[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate (PubChem CID 4988124) has the molecular formula C23H17BrClN3O4 and a molecular weight of 514.76 g/mol. Its IUPAC name is [4-[[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-[[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
PubChem CID4988124
Molecular FormulaC23H17BrClN3O4
Molecular Weight514.76 g/mol
Exact Mass513.01
IUPAC Name[4-[[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESCc1c(Cl)cccc1NC(=O)C(=O)NN=Cc1ccc(OC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C23H17BrClN3O4/c1-14-19(25)7-4-8-20(14)27-21(29)22(30)28-26-13-15-9-11-16(12-10-15)32-23(31)17-5-2-3-6-18(17)24/h2-13H,1H3,(H,27,29)(H,28,30)
InChIKeyOMHWWRZPACBVPQ-UHFFFAOYSA-N
XLogP4.72
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.76
LogP ≤ 54.72
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-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6164888
[4-[(E)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060942
[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3480577
N-(3-chloro-2-methylphenyl)-N'-[(4-chlorophenyl)methylideneamino]oxamide
CID 3686898
[4-[(Z)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6000154
[4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6283934
[4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6060453
[4-[(E)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060665
[4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5186669
[4-[(E)-[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 19660324
N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 126160920
[4-[(Z)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 6040606

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The IUPAC name of [4-[[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate (CID 4988124) is [4-[[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [4-[[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [4-[[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate is Cc1c(Cl)cccc1NC(=O)C(=O)NN=Cc1ccc(OC(=O)c2ccccc2Br)cc1.
What is the InChIKey of [4-[[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The InChIKey is OMHWWRZPACBVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrClN3O4/c1-14-19(25)7-4-8-20(14)27-21(29)22(30)28-26-13-15-9-11-16(12-10-15)32-23(31)17-5-2-3-6-18(17)24/h2-13H,1H3,(H,27,29)(H,28,30).
What are the key properties of [4-[[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
[4-[[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate has a molecular weight of 514.76 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 4988124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).