[4-bromo-2-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C29H21BrN4O7 — CID 126226187

IUPAC[4-bromo-2-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCOc1cccc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccc([N+](=O)[O-])cc3)c2)c1
InChIInChI=1S/C29H21BrN4O7/c1-40-25-7-3-5-20(16-25)27(35)32-23-6-2-4-19(15-23)28(36)33-31-17-21-14-22(30)10-13-26(21)41-29(37)18-8-11-24(12-9-18)34(38)39/h2-17H,1H3,(H,32,35)(H,33,36)
InChIKeyWZKKPVXXBDARLL-UHFFFAOYSA-N
MW617.41 g/mol
LogP5.60
Rot. Bonds9

About [4-bromo-2-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[4-bromo-2-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 126226187) has the molecular formula C29H21BrN4O7 and a molecular weight of 617.41 g/mol. Its IUPAC name is [4-bromo-2-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID126226187
Molecular FormulaC29H21BrN4O7
Molecular Weight617.41 g/mol
Exact Mass616.06
IUPAC Name[4-bromo-2-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCOc1cccc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccc([N+](=O)[O-])cc3)c2)c1
InChIInChI=1S/C29H21BrN4O7/c1-40-25-7-3-5-20(16-25)27(35)32-23-6-2-4-19(15-23)28(36)33-31-17-21-14-22(30)10-13-26(21)41-29(37)18-8-11-24(12-9-18)34(38)39/h2-17H,1H3,(H,32,35)(H,33,36)
InChIKeyWZKKPVXXBDARLL-UHFFFAOYSA-N
XLogP5.60
TPSA149.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.41
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze [4-bromo-2-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate with MolForge

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Related Compounds

[4-bromo-2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126228500
[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate
CID 126225727
[4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126224374
[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126228407
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126231372
[4-bromo-2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126232771
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 3-methoxybenzoate
CID 126230398
[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126233246
[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126233896
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126230578
[4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126230573
[4-bromo-2-[(E)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51060127

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [4-bromo-2-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 126226187) is [4-bromo-2-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-bromo-2-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-bromo-2-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is COc1cccc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccc([N+](=O)[O-])cc3)c2)c1.
What is the InChIKey of [4-bromo-2-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is WZKKPVXXBDARLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrN4O7/c1-40-25-7-3-5-20(16-25)27(35)32-23-6-2-4-19(15-23)28(36)33-31-17-21-14-22(30)10-13-26(21)41-29(37)18-8-11-24(12-9-18)34(38)39/h2-17H,1H3,(H,32,35)(H,33,36).
What are the key properties of [4-bromo-2-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
[4-bromo-2-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 617.41 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 126226187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).