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

C24H19BrClN3O5 — CID 6283948

IUPAC[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
SMILESCOc1cc(/C=N\NC(=O)C(=O)Nc2cccc(Cl)c2C)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C24H19BrClN3O5/c1-14-18(26)7-4-8-19(14)28-22(30)23(31)29-27-13-15-9-10-20(21(11-15)33-2)34-24(32)16-5-3-6-17(25)12-16/h3-13H,1-2H3,(H,28,30)(H,29,31)/b27-13-
InChIKeyOMRSMMMVWKXVPD-WKIKZPBSSA-N
MW544.79 g/mol
LogP4.73
Rot. Bonds6

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

[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate (PubChem CID 6283948) has the molecular formula C24H19BrClN3O5 and a molecular weight of 544.79 g/mol. Its IUPAC name is [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
PubChem CID6283948
Molecular FormulaC24H19BrClN3O5
Molecular Weight544.79 g/mol
Exact Mass543.02
IUPAC Name[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
SMILESCOc1cc(/C=N\NC(=O)C(=O)Nc2cccc(Cl)c2C)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C24H19BrClN3O5/c1-14-18(26)7-4-8-19(14)28-22(30)23(31)29-27-13-15-9-10-20(21(11-15)33-2)34-24(32)16-5-3-6-17(25)12-16/h3-13H,1-2H3,(H,28,30)(H,29,31)/b27-13-
InChIKeyOMRSMMMVWKXVPD-WKIKZPBSSA-N
XLogP4.73
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.79
LogP ≤ 54.73
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-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6271852
[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6117404
[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 4143597
[4-bromo-2-[(E)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 45055255
[2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 5061274
[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 45054566
[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3563425
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6302492
[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 3300096
[4-[(E)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate
CID 19661767
N-(2-chlorophenyl)-N'-[(3,4-dimethoxyphenyl)methylideneamino]oxamide
CID 4992748
[4-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 4225324

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
The IUPAC name of [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate (CID 6283948) is [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
The canonical SMILES for [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate is COc1cc(/C=N\NC(=O)C(=O)Nc2cccc(Cl)c2C)ccc1OC(=O)c1cccc(Br)c1.
What is the InChIKey of [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
The InChIKey is OMRSMMMVWKXVPD-WKIKZPBSSA-N. The full InChI is InChI=1S/C24H19BrClN3O5/c1-14-18(26)7-4-8-19(14)28-22(30)23(31)29-27-13-15-9-10-20(21(11-15)33-2)34-24(32)16-5-3-6-17(25)12-16/h3-13H,1-2H3,(H,28,30)(H,29,31)/b27-13-.
What are the key properties of [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate has a molecular weight of 544.79 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate is sourced from PubChem (CID 6283948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).