[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

C31H26BrN3O6 — CID 126223911

IUPAC[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccc(OC)cc3)c2)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C31H26BrN3O6/c1-3-40-28-17-20(7-16-27(28)41-31(38)22-8-12-24(32)13-9-22)19-33-35-30(37)23-5-4-6-25(18-23)34-29(36)21-10-14-26(39-2)15-11-21/h4-19H,3H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyAGHFDQNTTVSTDR-UHFFFAOYSA-N
MW616.47 g/mol
LogP6.09
Rot. Bonds10

About [2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 126223911) has the molecular formula C31H26BrN3O6 and a molecular weight of 616.47 g/mol. Its IUPAC name is [2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID126223911
Molecular FormulaC31H26BrN3O6
Molecular Weight616.47 g/mol
Exact Mass615.10
IUPAC Name[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccc(OC)cc3)c2)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C31H26BrN3O6/c1-3-40-28-17-20(7-16-27(28)41-31(38)22-8-12-24(32)13-9-22)19-33-35-30(37)23-5-4-6-25(18-23)34-29(36)21-10-14-26(39-2)15-11-21/h4-19H,3H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyAGHFDQNTTVSTDR-UHFFFAOYSA-N
XLogP6.09
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.47
LogP ≤ 56.09
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-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 126233064
[2-ethoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126226015
[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126232851
[4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 126225001
[4-[(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 4187043
[2-ethoxy-4-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126010393
[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 3865239
[2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126231109
[4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126224374
[2-ethoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5044572
[2-methoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126231871
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 3763073

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 126223911) is [2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is CCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccc(OC)cc3)c2)ccc1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is AGHFDQNTTVSTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrN3O6/c1-3-40-28-17-20(7-16-27(28)41-31(38)22-8-12-24(32)13-9-22)19-33-35-30(37)23-5-4-6-25(18-23)34-29(36)21-10-14-26(39-2)15-11-21/h4-19H,3H2,1-2H3,(H,34,36)(H,35,37).
What are the key properties of [2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 616.47 g/mol, XLogP of 6.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 126223911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).