[4-bromo-2-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate

C33H47BrN2O3 — CID 6073966

IUPAC[4-bromo-2-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)N/N=C\c1cc(Br)ccc1OC(=O)c1ccccc1C
InChIInChI=1S/C33H47BrN2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-32(37)36-35-26-28-25-29(34)23-24-31(28)39-33(38)30-21-19-18-20-27(30)2/h18-21,23-26H,3-17,22H2,1-2H3,(H,36,37)/b35-26-
InChIKeyWBJAZGVBXUCVKT-JYUHDHNASA-N
MW599.65 g/mol
LogP9.69
Rot. Bonds20

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

[4-bromo-2-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate (PubChem CID 6073966) has the molecular formula C33H47BrN2O3 and a molecular weight of 599.65 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
PubChem CID6073966
Molecular FormulaC33H47BrN2O3
Molecular Weight599.65 g/mol
Exact Mass598.28
IUPAC Name[4-bromo-2-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)N/N=C\c1cc(Br)ccc1OC(=O)c1ccccc1C
InChIInChI=1S/C33H47BrN2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-32(37)36-35-26-28-25-29(34)23-24-31(28)39-33(38)30-21-19-18-20-27(30)2/h18-21,23-26H,3-17,22H2,1-2H3,(H,36,37)/b35-26-
InChIKeyWBJAZGVBXUCVKT-JYUHDHNASA-N
XLogP9.69
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.65
LogP ≤ 59.69
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'}

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Related Compounds

[4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
CID 4585319
[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-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate?
The IUPAC name of [4-bromo-2-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate (CID 6073966) is [4-bromo-2-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate.
What is the SMILES notation for [4-bromo-2-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate?
The canonical SMILES for [4-bromo-2-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate is CCCCCCCCCCCCCCCCCC(=O)N/N=C\c1cc(Br)ccc1OC(=O)c1ccccc1C.
What is the InChIKey of [4-bromo-2-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate?
The InChIKey is WBJAZGVBXUCVKT-JYUHDHNASA-N. The full InChI is InChI=1S/C33H47BrN2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-32(37)36-35-26-28-25-29(34)23-24-31(28)39-33(38)30-21-19-18-20-27(30)2/h18-21,23-26H,3-17,22H2,1-2H3,(H,36,37)/b35-26-.
What are the key properties of [4-bromo-2-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate?
[4-bromo-2-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate has a molecular weight of 599.65 g/mol, XLogP of 9.69, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate is sourced from PubChem (CID 6073966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).