[2,4-dibromo-6-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

C30H23Br2N3O4 — CID 126231139

IUPAC[2,4-dibromo-6-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2cccc(NC(=O)c3cccc(C)c3)c2)cc1
InChIInChI=1S/C30H23Br2N3O4/c1-18-9-11-20(12-10-18)30(38)39-27-23(14-24(31)16-26(27)32)17-33-35-29(37)22-7-4-8-25(15-22)34-28(36)21-6-3-5-19(2)13-21/h3-17H,1-2H3,(H,34,36)(H,35,37)
InChIKeyODRKDHVCUDBFIZ-UHFFFAOYSA-N
MW649.34 g/mol
LogP7.06
Rot. Bonds7

About [2,4-dibromo-6-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

[2,4-dibromo-6-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 126231139) has the molecular formula C30H23Br2N3O4 and a molecular weight of 649.34 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
PubChem CID126231139
Molecular FormulaC30H23Br2N3O4
Molecular Weight649.34 g/mol
Exact Mass647.01
IUPAC Name[2,4-dibromo-6-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2cccc(NC(=O)c3cccc(C)c3)c2)cc1
InChIInChI=1S/C30H23Br2N3O4/c1-18-9-11-20(12-10-18)30(38)39-27-23(14-24(31)16-26(27)32)17-33-35-29(37)22-7-4-8-25(15-22)34-28(36)21-6-3-5-19(2)13-21/h3-17H,1-2H3,(H,34,36)(H,35,37)
InChIKeyODRKDHVCUDBFIZ-UHFFFAOYSA-N
XLogP7.06
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.34
LogP ≤ 57.06
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-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methylbenzoate
CID 126229766
[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126231758
[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126232751
[2,4-dibromo-6-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126225196
[2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 6058825
[4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126230573
[4-bromo-2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126232771
[2,4-dibromo-6-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126230590
[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126232158
[2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methoxybenzoate
CID 126228152
[2,4-dibromo-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
CID 4914224
3-acetamido-N-[(3,5-dibromo-2-ethoxyphenyl)methylideneamino]benzamide
CID 4579243

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [2,4-dibromo-6-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 126231139) is [2,4-dibromo-6-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [2,4-dibromo-6-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [2,4-dibromo-6-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2cccc(NC(=O)c3cccc(C)c3)c2)cc1.
What is the InChIKey of [2,4-dibromo-6-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The InChIKey is ODRKDHVCUDBFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Br2N3O4/c1-18-9-11-20(12-10-18)30(38)39-27-23(14-24(31)16-26(27)32)17-33-35-29(37)22-7-4-8-25(15-22)34-28(36)21-6-3-5-19(2)13-21/h3-17H,1-2H3,(H,34,36)(H,35,37).
What are the key properties of [2,4-dibromo-6-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
[2,4-dibromo-6-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 649.34 g/mol, XLogP of 7.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 126231139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).