[4-[(dodecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate

C26H33FN2O3 — CID 5099755

IUPAC[4-[(dodecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
SMILESCCCCCCCCCCCC(=O)NN=Cc1ccc(OC(=O)c2ccccc2F)cc1
InChIInChI=1S/C26H33FN2O3/c1-2-3-4-5-6-7-8-9-10-15-25(30)29-28-20-21-16-18-22(19-17-21)32-26(31)23-13-11-12-14-24(23)27/h11-14,16-20H,2-10,15H2,1H3,(H,29,30)
InChIKeyQTJDWQXGHRPIFX-UHFFFAOYSA-N
MW440.56 g/mol
LogP6.42
Rot. Bonds14

About [4-[(dodecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate

[4-[(dodecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate (PubChem CID 5099755) has the molecular formula C26H33FN2O3 and a molecular weight of 440.56 g/mol. Its IUPAC name is [4-[(dodecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[4-[(dodecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
PubChem CID5099755
Molecular FormulaC26H33FN2O3
Molecular Weight440.56 g/mol
Exact Mass440.25
IUPAC Name[4-[(dodecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
SMILESCCCCCCCCCCCC(=O)NN=Cc1ccc(OC(=O)c2ccccc2F)cc1
InChIInChI=1S/C26H33FN2O3/c1-2-3-4-5-6-7-8-9-10-15-25(30)29-28-20-21-16-18-22(19-17-21)32-26(31)23-13-11-12-14-24(23)27/h11-14,16-20H,2-10,15H2,1H3,(H,29,30)
InChIKeyQTJDWQXGHRPIFX-UHFFFAOYSA-N
XLogP6.42
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 56.42
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)-(hexadecanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 98298432
[4-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] benzoate
CID 98298326
[4-[(heptanoylhydrazinylidene)methyl]phenyl] benzoate
CID 3690699
[4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3458071
[4-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 75609861
[4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 3667207
[4-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 6380374
[4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 98296299
[4-[(E)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 51060557
[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
CID 75609936
N-[(4-butoxyphenyl)methylideneamino]dodecanamide
CID 3705573
N-[(4-methoxyphenyl)methylideneamino]nonanamide
CID 4175341

Frequently Asked Questions

What is the IUPAC name of [4-[(dodecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate?
The IUPAC name of [4-[(dodecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate (CID 5099755) is [4-[(dodecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [4-[(dodecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate?
The canonical SMILES for [4-[(dodecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate is CCCCCCCCCCCC(=O)NN=Cc1ccc(OC(=O)c2ccccc2F)cc1.
What is the InChIKey of [4-[(dodecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate?
The InChIKey is QTJDWQXGHRPIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O3/c1-2-3-4-5-6-7-8-9-10-15-25(30)29-28-20-21-16-18-22(19-17-21)32-26(31)23-13-11-12-14-24(23)27/h11-14,16-20H,2-10,15H2,1H3,(H,29,30).
What are the key properties of [4-[(dodecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate?
[4-[(dodecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate has a molecular weight of 440.56 g/mol, XLogP of 6.42, 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] 2-fluorobenzoate is sourced from PubChem (CID 5099755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).