[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methylbenzoate

C29H21Br2N3O4 — CID 126229766

IUPAC[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2cccc(NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C29H21Br2N3O4/c1-18-10-12-20(13-11-18)29(37)38-26-22(14-23(30)16-25(26)31)17-32-34-28(36)21-8-5-9-24(15-21)33-27(35)19-6-3-2-4-7-19/h2-17H,1H3,(H,33,35)(H,34,36)
InChIKeyGZYFIFCVZHREGX-UHFFFAOYSA-N
MW635.31 g/mol
LogP6.76
Rot. Bonds7

About [2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methylbenzoate

[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methylbenzoate (PubChem CID 126229766) has the molecular formula C29H21Br2N3O4 and a molecular weight of 635.31 g/mol. Its IUPAC name is [2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methylbenzoate
PubChem CID126229766
Molecular FormulaC29H21Br2N3O4
Molecular Weight635.31 g/mol
Exact Mass632.99
IUPAC Name[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2cccc(NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C29H21Br2N3O4/c1-18-10-12-20(13-11-18)29(37)38-26-22(14-23(30)16-25(26)31)17-32-34-28(36)21-8-5-9-24(15-21)33-27(35)19-6-3-2-4-7-19/h2-17H,1H3,(H,33,35)(H,34,36)
InChIKeyGZYFIFCVZHREGX-UHFFFAOYSA-N
XLogP6.76
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.31
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[2,4-dibromo-6-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126231139
[2,4-dibromo-6-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126225196
[4-bromo-2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126232771
[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126232751
[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126231758
[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126232158
[2,4-dibromo-6-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126230590
[4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126230573
[2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 6058825
[2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methoxybenzoate
CID 126228152
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126226558
[2,4-dibromo-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
CID 4914224

Frequently Asked Questions

What is the IUPAC name of [2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methylbenzoate?
The IUPAC name of [2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methylbenzoate (CID 126229766) is [2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methylbenzoate.
What is the SMILES notation for [2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methylbenzoate?
The canonical SMILES for [2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2cccc(NC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of [2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methylbenzoate?
The InChIKey is GZYFIFCVZHREGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Br2N3O4/c1-18-10-12-20(13-11-18)29(37)38-26-22(14-23(30)16-25(26)31)17-32-34-28(36)21-8-5-9-24(15-21)33-27(35)19-6-3-2-4-7-19/h2-17H,1H3,(H,33,35)(H,34,36).
What are the key properties of [2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methylbenzoate?
[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methylbenzoate has a molecular weight of 635.31 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methylbenzoate is sourced from PubChem (CID 126229766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).