[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C28H18Cl2N4O6 — CID 126230952

IUPAC[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(NN=Cc1ccccc1OC(=O)c1ccc(Cl)cc1Cl)c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C28H18Cl2N4O6/c29-20-10-13-23(24(30)15-20)28(37)40-25-7-2-1-4-19(25)16-31-33-27(36)18-5-3-6-21(14-18)32-26(35)17-8-11-22(12-9-17)34(38)39/h1-16H,(H,32,35)(H,33,36)
InChIKeyMGLLEDJINPOIAA-UHFFFAOYSA-N
MW577.38 g/mol
LogP6.14
Rot. Bonds8

About [2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 126230952) has the molecular formula C28H18Cl2N4O6 and a molecular weight of 577.38 g/mol. Its IUPAC name is [2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID126230952
Molecular FormulaC28H18Cl2N4O6
Molecular Weight577.38 g/mol
Exact Mass576.06
IUPAC Name[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(NN=Cc1ccccc1OC(=O)c1ccc(Cl)cc1Cl)c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C28H18Cl2N4O6/c29-20-10-13-23(24(30)15-20)28(37)40-25-7-2-1-4-19(25)16-31-33-27(36)18-5-3-6-21(14-18)32-26(35)17-8-11-22(12-9-17)34(38)39/h1-16H,(H,32,35)(H,33,36)
InChIKeyMGLLEDJINPOIAA-UHFFFAOYSA-N
XLogP6.14
TPSA140.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.38
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126232666
[2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126231239
[2-[(E)-3-[2-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
CID 126013446
[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate
CID 126232173
[2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126233219
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126231372
[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126228407
[2-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126231194
[4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126233458
[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126003627
[4-nitro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126225064
[2-[(E)-3-[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
CID 126021266

Frequently Asked Questions

What is the IUPAC name of [2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 126230952) is [2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is O=C(NN=Cc1ccccc1OC(=O)c1ccc(Cl)cc1Cl)c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of [2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is MGLLEDJINPOIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2N4O6/c29-20-10-13-23(24(30)15-20)28(37)40-25-7-2-1-4-19(25)16-31-33-27(36)18-5-3-6-21(14-18)32-26(35)17-8-11-22(12-9-17)34(38)39/h1-16H,(H,32,35)(H,33,36).
What are the key properties of [2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 577.38 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126230952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).