[4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate

C24H19BrClN3O5 — CID 3335930

IUPAC[4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
SMILESCOc1cc(C=NNC(=O)CNC(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccccc1Br
InChIInChI=1S/C24H19BrClN3O5/c1-33-21-12-15(6-11-20(21)34-24(32)18-4-2-3-5-19(18)25)13-28-29-22(30)14-27-23(31)16-7-9-17(26)10-8-16/h2-13H,14H2,1H3,(H,27,31)(H,29,30)
InChIKeyAUZWCALSDUFKGZ-UHFFFAOYSA-N
MW544.79 g/mol
LogP4.21
Rot. Bonds8

About [4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate

[4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate (PubChem CID 3335930) has the molecular formula C24H19BrClN3O5 and a molecular weight of 544.79 g/mol. Its IUPAC name is [4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
PubChem CID3335930
Molecular FormulaC24H19BrClN3O5
Molecular Weight544.79 g/mol
Exact Mass543.02
IUPAC Name[4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
SMILESCOc1cc(C=NNC(=O)CNC(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccccc1Br
InChIInChI=1S/C24H19BrClN3O5/c1-33-21-12-15(6-11-20(21)34-24(32)18-4-2-3-5-19(18)25)13-28-29-22(30)14-27-23(31)16-7-9-17(26)10-8-16/h2-13H,14H2,1H3,(H,27,31)(H,29,30)
InChIKeyAUZWCALSDUFKGZ-UHFFFAOYSA-N
XLogP4.21
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.79
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

[2-methoxy-4-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3710426
[4-[(Z)-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 6073668
[4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 3565746
[4-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 51060728
[4-[(Z)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 6177687
[4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 3503807
[4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 4314966
4-chloro-N-[2-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3285591
[4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
CID 4636101
4-chloro-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 5061249
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 6303373
[4-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3359143

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate?
The IUPAC name of [4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate (CID 3335930) is [4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate.
What is the SMILES notation for [4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate?
The canonical SMILES for [4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate is COc1cc(C=NNC(=O)CNC(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccccc1Br.
What is the InChIKey of [4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate?
The InChIKey is AUZWCALSDUFKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrClN3O5/c1-33-21-12-15(6-11-20(21)34-24(32)18-4-2-3-5-19(18)25)13-28-29-22(30)14-27-23(31)16-7-9-17(26)10-8-16/h2-13H,14H2,1H3,(H,27,31)(H,29,30).
What are the key properties of [4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate?
[4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate has a molecular weight of 544.79 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate is sourced from PubChem (CID 3335930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).