[4-bromo-2-[(E)-[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

C25H22BrN3O4 — CID 51060688

IUPAC[4-bromo-2-[(E)-[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H22BrN3O4/c1-16-3-7-18(8-4-16)24(31)27-15-23(30)29-28-14-20-13-21(26)11-12-22(20)33-25(32)19-9-5-17(2)6-10-19/h3-14H,15H2,1-2H3,(H,27,31)(H,29,30)/b28-14+
InChIKeyFNOBGQXCWLPQQS-CCVNUDIWSA-N
MW508.37 g/mol
LogP4.17
Rot. Bonds7

About [4-bromo-2-[(E)-[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

[4-bromo-2-[(E)-[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 51060688) has the molecular formula C25H22BrN3O4 and a molecular weight of 508.37 g/mol. Its IUPAC name is [4-bromo-2-[(E)-[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(E)-[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
PubChem CID51060688
Molecular FormulaC25H22BrN3O4
Molecular Weight508.37 g/mol
Exact Mass507.08
IUPAC Name[4-bromo-2-[(E)-[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H22BrN3O4/c1-16-3-7-18(8-4-16)24(31)27-15-23(30)29-28-14-20-13-21(26)11-12-22(20)33-25(32)19-9-5-17(2)6-10-19/h3-14H,15H2,1-2H3,(H,27,31)(H,29,30)/b28-14+
InChIKeyFNOBGQXCWLPQQS-CCVNUDIWSA-N
XLogP4.17
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.37
LogP ≤ 54.17
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'}

Analyze [4-bromo-2-[(E)-[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate with MolForge

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Related Compounds

[4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3727166
[4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3874533
[4-bromo-2-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 4619201
[4-bromo-2-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 3321222
[4-bromo-2-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 6161992
[4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3748834
[4-bromo-2-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6012869
[4-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4173610
[4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3742851
N-[2-[(2E)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide
CID 6877091
[4-bromo-2-[[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 3428215
[4-bromo-2-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 3717303

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(E)-[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-bromo-2-[(E)-[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 51060688) is [4-bromo-2-[(E)-[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-bromo-2-[(E)-[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-bromo-2-[(E)-[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-bromo-2-[(E)-[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The InChIKey is FNOBGQXCWLPQQS-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H22BrN3O4/c1-16-3-7-18(8-4-16)24(31)27-15-23(30)29-28-14-20-13-21(26)11-12-22(20)33-25(32)19-9-5-17(2)6-10-19/h3-14H,15H2,1-2H3,(H,27,31)(H,29,30)/b28-14+.
What are the key properties of [4-bromo-2-[(E)-[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
[4-bromo-2-[(E)-[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 508.37 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(E)-[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 51060688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).