[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4-bromophenyl] 1,3-benzodioxole-5-carboxylate

C29H20BrN3O6 — CID 126224302

IUPAC[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4-bromophenyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(NN=Cc1cc(Br)ccc1OC(=O)c1ccc2c(c1)OCO2)c1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C29H20BrN3O6/c30-22-10-12-24(39-29(36)20-9-11-25-26(15-20)38-17-37-25)21(13-22)16-31-33-28(35)19-7-4-8-23(14-19)32-27(34)18-5-2-1-3-6-18/h1-16H,17H2,(H,32,34)(H,33,35)
InChIKeyCRXANRJRKUFRKR-UHFFFAOYSA-N
MW586.40 g/mol
LogP5.41
Rot. Bonds7

About [2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4-bromophenyl] 1,3-benzodioxole-5-carboxylate

[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4-bromophenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 126224302) has the molecular formula C29H20BrN3O6 and a molecular weight of 586.40 g/mol. Its IUPAC name is [2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4-bromophenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4-bromophenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID126224302
Molecular FormulaC29H20BrN3O6
Molecular Weight586.40 g/mol
Exact Mass585.05
IUPAC Name[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4-bromophenyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(NN=Cc1cc(Br)ccc1OC(=O)c1ccc2c(c1)OCO2)c1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C29H20BrN3O6/c30-22-10-12-24(39-29(36)20-9-11-25-26(15-20)38-17-37-25)21(13-22)16-31-33-28(35)19-7-4-8-23(14-19)32-27(34)18-5-2-1-3-6-18/h1-16H,17H2,(H,32,34)(H,33,35)
InChIKeyCRXANRJRKUFRKR-UHFFFAOYSA-N
XLogP5.41
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.40
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126225246
[4-bromo-2-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126231516
[4-bromo-2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126232771
[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126233032
[2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126231540
[4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126230573
[4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126224374
[4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 5175869
[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6896250
[2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methoxybenzoate
CID 126228152
[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126232158
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613

Frequently Asked Questions

What is the IUPAC name of [2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4-bromophenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4-bromophenyl] 1,3-benzodioxole-5-carboxylate (CID 126224302) is [2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4-bromophenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4-bromophenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4-bromophenyl] 1,3-benzodioxole-5-carboxylate is O=C(NN=Cc1cc(Br)ccc1OC(=O)c1ccc2c(c1)OCO2)c1cccc(NC(=O)c2ccccc2)c1.
What is the InChIKey of [2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4-bromophenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is CRXANRJRKUFRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20BrN3O6/c30-22-10-12-24(39-29(36)20-9-11-25-26(15-20)38-17-37-25)21(13-22)16-31-33-28(35)19-7-4-8-23(14-19)32-27(34)18-5-2-1-3-6-18/h1-16H,17H2,(H,32,34)(H,33,35).
What are the key properties of [2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4-bromophenyl] 1,3-benzodioxole-5-carboxylate?
[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4-bromophenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 586.40 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4-bromophenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126224302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).