[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate

C23H16BrCl2N3O5 — CID 6117404

IUPAC[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
SMILESCOc1cc(/C=N\NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C23H16BrCl2N3O5/c1-33-20-9-13(5-8-19(20)34-23(32)14-3-2-4-15(24)10-14)12-27-29-22(31)21(30)28-16-6-7-17(25)18(26)11-16/h2-12H,1H3,(H,28,30)(H,29,31)/b27-12-
InChIKeyCYMIHFFUQKSLCI-PPDIBHTLSA-N
MW565.21 g/mol
LogP5.07
Rot. Bonds6

About [4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate

[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate (PubChem CID 6117404) has the molecular formula C23H16BrCl2N3O5 and a molecular weight of 565.21 g/mol. Its IUPAC name is [4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
PubChem CID6117404
Molecular FormulaC23H16BrCl2N3O5
Molecular Weight565.21 g/mol
Exact Mass562.97
IUPAC Name[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
SMILESCOc1cc(/C=N\NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C23H16BrCl2N3O5/c1-33-20-9-13(5-8-19(20)34-23(32)14-3-2-4-15(24)10-14)12-27-29-22(31)21(30)28-16-6-7-17(25)18(26)11-16/h2-12H,1H3,(H,28,30)(H,29,31)/b27-12-
InChIKeyCYMIHFFUQKSLCI-PPDIBHTLSA-N
XLogP5.07
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.21
LogP ≤ 55.07
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-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 4079125
[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6283948
[4-[(E)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate
CID 19661767
[4-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 4225324
[2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 5061274
[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 4687974
[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 45054566
[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 3451481
[2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 19659419
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6302492
[2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 3697887
[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3798331

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
The IUPAC name of [4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate (CID 6117404) is [4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
The canonical SMILES for [4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate is COc1cc(/C=N\NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1cccc(Br)c1.
What is the InChIKey of [4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
The InChIKey is CYMIHFFUQKSLCI-PPDIBHTLSA-N. The full InChI is InChI=1S/C23H16BrCl2N3O5/c1-33-20-9-13(5-8-19(20)34-23(32)14-3-2-4-15(24)10-14)12-27-29-22(31)21(30)28-16-6-7-17(25)18(26)11-16/h2-12H,1H3,(H,28,30)(H,29,31)/b27-12-.
What are the key properties of [4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate has a molecular weight of 565.21 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate is sourced from PubChem (CID 6117404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).