[4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate

C26H33ClN2O3 — CID 3458071

IUPAC[4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
SMILESCCCCCCCCCCCC(=O)NN=Cc1ccc(OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H33ClN2O3/c1-2-3-4-5-6-7-8-9-10-11-25(30)29-28-20-21-12-18-24(19-13-21)32-26(31)22-14-16-23(27)17-15-22/h12-20H,2-11H2,1H3,(H,29,30)
InChIKeyIPEMFHWYFKOIDD-UHFFFAOYSA-N
MW457.01 g/mol
LogP6.93
Rot. Bonds14

About [4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate

[4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate (PubChem CID 3458071) has the molecular formula C26H33ClN2O3 and a molecular weight of 457.01 g/mol. Its IUPAC name is [4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
PubChem CID3458071
Molecular FormulaC26H33ClN2O3
Molecular Weight457.01 g/mol
Exact Mass456.22
IUPAC Name[4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
SMILESCCCCCCCCCCCC(=O)NN=Cc1ccc(OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H33ClN2O3/c1-2-3-4-5-6-7-8-9-10-11-25(30)29-28-20-21-12-18-24(19-13-21)32-26(31)22-14-16-23(27)17-15-22/h12-20H,2-11H2,1H3,(H,29,30)
InChIKeyIPEMFHWYFKOIDD-UHFFFAOYSA-N
XLogP6.93
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.01
LogP ≤ 56.93
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-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 75609861
[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4056292
[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-[(E)-(hexadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate
CID 51061076
[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate
CID 75610373
N-[(4-chlorophenyl)methylideneamino]hexanamide
CID 4197078
[4-[(pentanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 171132245
[4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 98298432
methyl 4-[(Z)-(hexadecanoylhydrazinylidene)methyl]benzoate
CID 98298248

Frequently Asked Questions

What is the IUPAC name of [4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate (CID 3458071) is [4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate is CCCCCCCCCCCC(=O)NN=Cc1ccc(OC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
The InChIKey is IPEMFHWYFKOIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O3/c1-2-3-4-5-6-7-8-9-10-11-25(30)29-28-20-21-12-18-24(19-13-21)32-26(31)22-14-16-23(27)17-15-22/h12-20H,2-11H2,1H3,(H,29,30).
What are the key properties of [4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
[4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate has a molecular weight of 457.01 g/mol, XLogP of 6.93, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 3458071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).