[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate

C32H45BrN2O3 — CID 75609936

IUPAC[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NN=Cc1ccc(OC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C32H45BrN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31(36)35-34-26-27-21-23-30(24-22-27)38-32(37)28-18-17-19-29(33)25-28/h17-19,21-26H,2-16,20H2,1H3,(H,35,36)
InChIKeyKZZQSEMXCIHIKS-UHFFFAOYSA-N
MW585.63 g/mol
LogP9.38
Rot. Bonds20

About [4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate

[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate (PubChem CID 75609936) has the molecular formula C32H45BrN2O3 and a molecular weight of 585.63 g/mol. Its IUPAC name is [4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
PubChem CID75609936
Molecular FormulaC32H45BrN2O3
Molecular Weight585.63 g/mol
Exact Mass584.26
IUPAC Name[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NN=Cc1ccc(OC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C32H45BrN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31(36)35-34-26-27-21-23-30(24-22-27)38-32(37)28-18-17-19-29(33)25-28/h17-19,21-26H,2-16,20H2,1H3,(H,35,36)
InChIKeyKZZQSEMXCIHIKS-UHFFFAOYSA-N
XLogP9.38
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 59.38
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-[(E)-(hexadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate
CID 51061076
[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate
CID 75610373
[4-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 6380374
[4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 98296299
[4-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] benzoate
CID 98298326
[4-[(heptanoylhydrazinylidene)methyl]phenyl] benzoate
CID 3690699
[4-[(pentanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 171132245
[4-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 75609861
[4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3458071
[4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6181750
[4-[(E)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 51060557
[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3985980

Frequently Asked Questions

What is the IUPAC name of [4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate?
The IUPAC name of [4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate (CID 75609936) is [4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate.
What is the SMILES notation for [4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate?
The canonical SMILES for [4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate is CCCCCCCCCCCCCCCCCC(=O)NN=Cc1ccc(OC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of [4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate?
The InChIKey is KZZQSEMXCIHIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45BrN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31(36)35-34-26-27-21-23-30(24-22-27)38-32(37)28-18-17-19-29(33)25-28/h17-19,21-26H,2-16,20H2,1H3,(H,35,36).
What are the key properties of [4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate?
[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate has a molecular weight of 585.63 g/mol, XLogP of 9.38, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate is sourced from PubChem (CID 75609936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).