[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate

C28H28BrN3O6 — CID 4121553

IUPAC[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)CNC(=O)c3cccc(Br)c3)cc2OC)cc1
InChIInChI=1S/C28H28BrN3O6/c1-3-4-14-37-23-11-9-20(10-12-23)28(35)38-24-13-8-19(15-25(24)36-2)17-31-32-26(33)18-30-27(34)21-6-5-7-22(29)16-21/h5-13,15-17H,3-4,14,18H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyTVPYSLGOTIWCRH-UHFFFAOYSA-N
MW582.45 g/mol
LogP4.74
Rot. Bonds12

About [4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate

[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate (PubChem CID 4121553) has the molecular formula C28H28BrN3O6 and a molecular weight of 582.45 g/mol. Its IUPAC name is [4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
PubChem CID4121553
Molecular FormulaC28H28BrN3O6
Molecular Weight582.45 g/mol
Exact Mass581.12
IUPAC Name[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)CNC(=O)c3cccc(Br)c3)cc2OC)cc1
InChIInChI=1S/C28H28BrN3O6/c1-3-4-14-37-23-11-9-20(10-12-23)28(35)38-24-13-8-19(15-25(24)36-2)17-31-32-26(33)18-30-27(34)21-6-5-7-22(29)16-21/h5-13,15-17H,3-4,14,18H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyTVPYSLGOTIWCRH-UHFFFAOYSA-N
XLogP4.74
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.45
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate with MolForge

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Related Compounds

[4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 6109830
[4-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 51060728
[4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4011882
[2-methoxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3933944
4-butoxy-N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3470815
[2-methoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 3824209
[4-[(E)-[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 51061224
[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 4061810
[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3718143
[2-methoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4609095
N-[2-[(2Z)-2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6092100
[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6020753

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate?
The IUPAC name of [4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate (CID 4121553) is [4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate.
What is the SMILES notation for [4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate?
The canonical SMILES for [4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)CNC(=O)c3cccc(Br)c3)cc2OC)cc1.
What is the InChIKey of [4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate?
The InChIKey is TVPYSLGOTIWCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN3O6/c1-3-4-14-37-23-11-9-20(10-12-23)28(35)38-24-13-8-19(15-25(24)36-2)17-31-32-26(33)18-30-27(34)21-6-5-7-22(29)16-21/h5-13,15-17H,3-4,14,18H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of [4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate?
[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate has a molecular weight of 582.45 g/mol, XLogP of 4.74, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate is sourced from PubChem (CID 4121553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).