[4-[(heptanoylhydrazinylidene)methyl]phenyl] benzoate

C21H24N2O3 — CID 3690699

IUPAC[4-[(heptanoylhydrazinylidene)methyl]phenyl] benzoate
SMILESCCCCCCC(=O)NN=Cc1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H24N2O3/c1-2-3-4-8-11-20(24)23-22-16-17-12-14-19(15-13-17)26-21(25)18-9-6-5-7-10-18/h5-7,9-10,12-16H,2-4,8,11H2,1H3,(H,23,24)
InChIKeyALDOBSHTAIPUHC-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.33
Rot. Bonds9

About [4-[(heptanoylhydrazinylidene)methyl]phenyl] benzoate

[4-[(heptanoylhydrazinylidene)methyl]phenyl] benzoate (PubChem CID 3690699) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is [4-[(heptanoylhydrazinylidene)methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(heptanoylhydrazinylidene)methyl]phenyl] benzoate
PubChem CID3690699
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name[4-[(heptanoylhydrazinylidene)methyl]phenyl] benzoate
SMILESCCCCCCC(=O)NN=Cc1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H24N2O3/c1-2-3-4-8-11-20(24)23-22-16-17-12-14-19(15-13-17)26-21(25)18-9-6-5-7-10-18/h5-7,9-10,12-16H,2-4,8,11H2,1H3,(H,23,24)
InChIKeyALDOBSHTAIPUHC-UHFFFAOYSA-N
XLogP4.33
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.33
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)-(octadecanoylhydrazinylidene)methyl]phenyl] benzoate
CID 98298326
[4-[[[6-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4631127
[4-[(E)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 51060557
[4-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 75609861
[4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 98296299
[4-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 6380374
[4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3458071
[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
CID 75609936
[4-[(E)-(hexadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate
CID 51061076
[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate
CID 75610373
[4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 98298432
[3-benzoyloxy-4-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] benzoate
CID 6115923

Frequently Asked Questions

What is the IUPAC name of [4-[(heptanoylhydrazinylidene)methyl]phenyl] benzoate?
The IUPAC name of [4-[(heptanoylhydrazinylidene)methyl]phenyl] benzoate (CID 3690699) is [4-[(heptanoylhydrazinylidene)methyl]phenyl] benzoate.
What is the SMILES notation for [4-[(heptanoylhydrazinylidene)methyl]phenyl] benzoate?
The canonical SMILES for [4-[(heptanoylhydrazinylidene)methyl]phenyl] benzoate is CCCCCCC(=O)NN=Cc1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(heptanoylhydrazinylidene)methyl]phenyl] benzoate?
The InChIKey is ALDOBSHTAIPUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-2-3-4-8-11-20(24)23-22-16-17-12-14-19(15-13-17)26-21(25)18-9-6-5-7-10-18/h5-7,9-10,12-16H,2-4,8,11H2,1H3,(H,23,24).
What are the key properties of [4-[(heptanoylhydrazinylidene)methyl]phenyl] benzoate?
[4-[(heptanoylhydrazinylidene)methyl]phenyl] benzoate has a molecular weight of 352.43 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(heptanoylhydrazinylidene)methyl]phenyl] benzoate is sourced from PubChem (CID 3690699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).