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

C32H26Br2ClN3O6 — CID 126230590

IUPAC[2,4-dibromo-6-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCCOc1ccc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)c3ccc(Cl)cc3)c2)cc1OCC
InChIInChI=1S/C32H26Br2ClN3O6/c1-3-42-27-13-10-21(16-28(27)43-4-2)30(39)37-25-7-5-6-20(15-25)31(40)38-36-18-22-14-23(33)17-26(34)29(22)44-32(41)19-8-11-24(35)12-9-19/h5-18H,3-4H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyJVQKDJBLMBEORM-UHFFFAOYSA-N
MW743.84 g/mol
LogP7.90
Rot. Bonds11

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

[2,4-dibromo-6-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 126230590) has the molecular formula C32H26Br2ClN3O6 and a molecular weight of 743.84 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID126230590
Molecular FormulaC32H26Br2ClN3O6
Molecular Weight743.84 g/mol
Exact Mass740.99
IUPAC Name[2,4-dibromo-6-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCCOc1ccc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)c3ccc(Cl)cc3)c2)cc1OCC
InChIInChI=1S/C32H26Br2ClN3O6/c1-3-42-27-13-10-21(16-28(27)43-4-2)30(39)37-25-7-5-6-20(15-25)31(40)38-36-18-22-14-23(33)17-26(34)29(22)44-32(41)19-8-11-24(35)12-9-19/h5-18H,3-4H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyJVQKDJBLMBEORM-UHFFFAOYSA-N
XLogP7.90
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.84
LogP ≤ 57.90
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

[4-bromo-2-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126228383
[2,4-dibromo-6-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126225196
[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
3-acetamido-N-[(3,5-dibromo-2-ethoxyphenyl)methylideneamino]benzamide
CID 4579243
[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126232751
[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
N-[(E)-(3,5-dibromo-2-ethoxyphenyl)methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126324715
[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-[(Z)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 124540117

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2,4-dibromo-6-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 126230590) is [2,4-dibromo-6-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2,4-dibromo-6-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2,4-dibromo-6-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is CCOc1ccc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)c3ccc(Cl)cc3)c2)cc1OCC.
What is the InChIKey of [2,4-dibromo-6-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is JVQKDJBLMBEORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26Br2ClN3O6/c1-3-42-27-13-10-21(16-28(27)43-4-2)30(39)37-25-7-5-6-20(15-25)31(40)38-36-18-22-14-23(33)17-26(34)29(22)44-32(41)19-8-11-24(35)12-9-19/h5-18H,3-4H2,1-2H3,(H,37,39)(H,38,40).
What are the key properties of [2,4-dibromo-6-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[2,4-dibromo-6-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 743.84 g/mol, XLogP of 7.90, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 126230590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).