[4-bromo-2-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C32H27BrClN3O6 — CID 126228383

IUPAC[4-bromo-2-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCCOc1ccc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccc(Cl)cc3)c2)cc1OCC
InChIInChI=1S/C32H27BrClN3O6/c1-3-41-28-14-10-22(18-29(28)42-4-2)30(38)36-26-7-5-6-21(17-26)31(39)37-35-19-23-16-24(33)11-15-27(23)43-32(40)20-8-12-25(34)13-9-20/h5-19H,3-4H2,1-2H3,(H,36,38)(H,37,39)
InChIKeyCGCKBLMHJRUDJL-UHFFFAOYSA-N
MW664.94 g/mol
LogP7.14
Rot. Bonds11

About [4-bromo-2-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[4-bromo-2-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 126228383) has the molecular formula C32H27BrClN3O6 and a molecular weight of 664.94 g/mol. Its IUPAC name is [4-bromo-2-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID126228383
Molecular FormulaC32H27BrClN3O6
Molecular Weight664.94 g/mol
Exact Mass663.08
IUPAC Name[4-bromo-2-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCCOc1ccc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccc(Cl)cc3)c2)cc1OCC
InChIInChI=1S/C32H27BrClN3O6/c1-3-41-28-14-10-22(18-29(28)42-4-2)30(38)36-26-7-5-6-21(17-26)31(39)37-35-19-23-16-24(33)11-15-27(23)43-32(40)20-8-12-25(34)13-9-20/h5-19H,3-4H2,1-2H3,(H,36,38)(H,37,39)
InChIKeyCGCKBLMHJRUDJL-UHFFFAOYSA-N
XLogP7.14
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.94
LogP ≤ 57.14
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

[2,4-dibromo-6-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126230590
[4-bromo-2-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126223907
[4-bromo-2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126232771
[4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126224374
[4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126230573
[2-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126231194
[4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3534843
[4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 5175869
[4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 126233064
[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126223911
[2,4-dibromo-6-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126225196
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126226558

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-bromo-2-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 126228383) is [4-bromo-2-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-bromo-2-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-bromo-2-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is CCOc1ccc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccc(Cl)cc3)c2)cc1OCC.
What is the InChIKey of [4-bromo-2-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is CGCKBLMHJRUDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BrClN3O6/c1-3-41-28-14-10-22(18-29(28)42-4-2)30(38)36-26-7-5-6-21(17-26)31(39)37-35-19-23-16-24(33)11-15-27(23)43-32(40)20-8-12-25(34)13-9-20/h5-19H,3-4H2,1-2H3,(H,36,38)(H,37,39).
What are the key properties of [4-bromo-2-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[4-bromo-2-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 664.94 g/mol, XLogP of 7.14, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 126228383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).