[4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate

C29H39BrN2O3 — CID 4585319

IUPAC[4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
SMILESCCCCCCCCCCCCCC(=O)NN=Cc1cc(Br)ccc1OC(=O)c1ccccc1C
InChIInChI=1S/C29H39BrN2O3/c1-3-4-5-6-7-8-9-10-11-12-13-18-28(33)32-31-22-24-21-25(30)19-20-27(24)35-29(34)26-17-15-14-16-23(26)2/h14-17,19-22H,3-13,18H2,1-2H3,(H,32,33)
InChIKeyJMOKLNKQMODLNG-UHFFFAOYSA-N
MW543.55 g/mol
LogP8.13
Rot. Bonds16

About [4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate

[4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate (PubChem CID 4585319) has the molecular formula C29H39BrN2O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is [4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
PubChem CID4585319
Molecular FormulaC29H39BrN2O3
Molecular Weight543.55 g/mol
Exact Mass542.21
IUPAC Name[4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
SMILESCCCCCCCCCCCCCC(=O)NN=Cc1cc(Br)ccc1OC(=O)c1ccccc1C
InChIInChI=1S/C29H39BrN2O3/c1-3-4-5-6-7-8-9-10-11-12-13-18-28(33)32-31-22-24-21-25(30)19-20-27(24)35-29(34)26-17-15-14-16-23(26)2/h14-17,19-22H,3-13,18H2,1-2H3,(H,32,33)
InChIKeyJMOKLNKQMODLNG-UHFFFAOYSA-N
XLogP8.13
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-bromo-2-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
CID 6073966
[4-bromo-2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 45055320
[4-bromo-2-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6249458
[4-bromo-2-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 6161992
[4-bromo-2-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6012869
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]nonanamide
CID 5334708
[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 3858566
[4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 3677989
[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 5170065
[4-bromo-2-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 3717303
[4-bromo-2-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 4292362
[4-bromo-2-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 3636884

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate?
The IUPAC name of [4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate (CID 4585319) is [4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate.
What is the SMILES notation for [4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate?
The canonical SMILES for [4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate is CCCCCCCCCCCCCC(=O)NN=Cc1cc(Br)ccc1OC(=O)c1ccccc1C.
What is the InChIKey of [4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate?
The InChIKey is JMOKLNKQMODLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39BrN2O3/c1-3-4-5-6-7-8-9-10-11-12-13-18-28(33)32-31-22-24-21-25(30)19-20-27(24)35-29(34)26-17-15-14-16-23(26)2/h14-17,19-22H,3-13,18H2,1-2H3,(H,32,33).
What are the key properties of [4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate?
[4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate has a molecular weight of 543.55 g/mol, XLogP of 8.13, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate is sourced from PubChem (CID 4585319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).