[4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate

C30H41BrN2O3 — CID 98296299

IUPAC[4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
SMILESCCCCCCCCCCCCCCCC(=O)N/N=C\c1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C30H41BrN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-29(34)33-32-24-25-16-22-28(23-17-25)36-30(35)26-18-20-27(31)21-19-26/h16-24H,2-15H2,1H3,(H,33,34)/b32-24-
InChIKeySHJIJTUZGSTWTC-TZHWMEPESA-N
MW557.57 g/mol
LogP8.60
Rot. Bonds18

About [4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate

[4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate (PubChem CID 98296299) has the molecular formula C30H41BrN2O3 and a molecular weight of 557.57 g/mol. Its IUPAC name is [4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
PubChem CID98296299
Molecular FormulaC30H41BrN2O3
Molecular Weight557.57 g/mol
Exact Mass556.23
IUPAC Name[4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
SMILESCCCCCCCCCCCCCCCC(=O)N/N=C\c1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C30H41BrN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-29(34)33-32-24-25-16-22-28(23-17-25)36-30(35)26-18-20-27(31)21-19-26/h16-24H,2-15H2,1H3,(H,33,34)/b32-24-
InChIKeySHJIJTUZGSTWTC-TZHWMEPESA-N
XLogP8.60
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.57
LogP ≤ 58.60
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-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 6380374
[4-[(pentanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 171132245
[4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6181750
[4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3458071
[4-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 75609861
[4-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] benzoate
CID 98298326
[4-[(heptanoylhydrazinylidene)methyl]phenyl] benzoate
CID 3690699
[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
CID 75609936
methyl 4-[(Z)-(hexadecanoylhydrazinylidene)methyl]benzoate
CID 98298248
[4-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6382457
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]octanamide
CID 90643317
[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4056292

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate (CID 98296299) is [4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate is CCCCCCCCCCCCCCCC(=O)N/N=C\c1ccc(OC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
The InChIKey is SHJIJTUZGSTWTC-TZHWMEPESA-N. The full InChI is InChI=1S/C30H41BrN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-29(34)33-32-24-25-16-22-28(23-17-25)36-30(35)26-18-20-27(31)21-19-26/h16-24H,2-15H2,1H3,(H,33,34)/b32-24-.
What are the key properties of [4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
[4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate has a molecular weight of 557.57 g/mol, XLogP of 8.60, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 98296299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).