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

C28H17Br3ClN3O4 — CID 126225196

IUPAC[2,4-dibromo-6-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(NN=Cc1cc(Br)cc(Br)c1OC(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C28H17Br3ClN3O4/c29-20-8-4-16(5-9-20)26(36)34-23-3-1-2-18(13-23)27(37)35-33-15-19-12-21(30)14-24(31)25(19)39-28(38)17-6-10-22(32)11-7-17/h1-15H,(H,34,36)(H,35,37)
InChIKeyMDPWFZCYFJROPK-UHFFFAOYSA-N
MW734.63 g/mol
LogP7.86
Rot. Bonds7

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

[2,4-dibromo-6-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 126225196) has the molecular formula C28H17Br3ClN3O4 and a molecular weight of 734.63 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID126225196
Molecular FormulaC28H17Br3ClN3O4
Molecular Weight734.63 g/mol
Exact Mass730.85
IUPAC Name[2,4-dibromo-6-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(NN=Cc1cc(Br)cc(Br)c1OC(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C28H17Br3ClN3O4/c29-20-8-4-16(5-9-20)26(36)34-23-3-1-2-18(13-23)27(37)35-33-15-19-12-21(30)14-24(31)25(19)39-28(38)17-6-10-22(32)11-7-17/h1-15H,(H,34,36)(H,35,37)
InChIKeyMDPWFZCYFJROPK-UHFFFAOYSA-N
XLogP7.86
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.63
LogP ≤ 57.86
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-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126230590
[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methylbenzoate
CID 126229766
[2,4-dibromo-6-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126231139
[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126232751
[2-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126231194
[2,4-dibromo-6-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126233658
[4-bromo-2-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126223907
[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126231758
[2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 126142241
[4-bromo-2-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126228383
[2,4-dibromo-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
CID 4914224
[2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methoxybenzoate
CID 126228152

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2,4-dibromo-6-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 126225196) is [2,4-dibromo-6-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2,4-dibromo-6-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2,4-dibromo-6-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is O=C(NN=Cc1cc(Br)cc(Br)c1OC(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of [2,4-dibromo-6-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is MDPWFZCYFJROPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17Br3ClN3O4/c29-20-8-4-16(5-9-20)26(36)34-23-3-1-2-18(13-23)27(37)35-33-15-19-12-21(30)14-24(31)25(19)39-28(38)17-6-10-22(32)11-7-17/h1-15H,(H,34,36)(H,35,37).
What are the key properties of [2,4-dibromo-6-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[2,4-dibromo-6-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 734.63 g/mol, XLogP of 7.86, 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-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 126225196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).