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

C24H29FN2O3 — CID 4277697

IUPAC[4-[(decanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
SMILESCCCCCCCCCC(=O)NN=Cc1ccc(OC(=O)c2ccccc2F)cc1
InChIInChI=1S/C24H29FN2O3/c1-2-3-4-5-6-7-8-13-23(28)27-26-18-19-14-16-20(17-15-19)30-24(29)21-11-9-10-12-22(21)25/h9-12,14-18H,2-8,13H2,1H3,(H,27,28)
InChIKeyPMTDARKVRMXRNG-UHFFFAOYSA-N
MW412.51 g/mol
LogP5.64
Rot. Bonds12

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

[4-[(decanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate (PubChem CID 4277697) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is [4-[(decanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[4-[(decanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
PubChem CID4277697
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name[4-[(decanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
SMILESCCCCCCCCCC(=O)NN=Cc1ccc(OC(=O)c2ccccc2F)cc1
InChIInChI=1S/C24H29FN2O3/c1-2-3-4-5-6-7-8-13-23(28)27-26-18-19-14-16-20(17-15-19)30-24(29)21-11-9-10-12-22(21)25/h9-12,14-18H,2-8,13H2,1H3,(H,27,28)
InChIKeyPMTDARKVRMXRNG-UHFFFAOYSA-N
XLogP5.64
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.64
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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Frequently Asked Questions

What is the IUPAC name of [4-[(decanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate?
The IUPAC name of [4-[(decanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate (CID 4277697) is [4-[(decanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [4-[(decanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate?
The canonical SMILES for [4-[(decanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate is CCCCCCCCCC(=O)NN=Cc1ccc(OC(=O)c2ccccc2F)cc1.
What is the InChIKey of [4-[(decanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate?
The InChIKey is PMTDARKVRMXRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-2-3-4-5-6-7-8-13-23(28)27-26-18-19-14-16-20(17-15-19)30-24(29)21-11-9-10-12-22(21)25/h9-12,14-18H,2-8,13H2,1H3,(H,27,28).
What are the key properties of [4-[(decanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate?
[4-[(decanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate has a molecular weight of 412.51 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(decanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 4277697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).