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

C32H45FN2O3 — CID 3723217

IUPAC[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NN=Cc1ccc(OC(=O)c2ccccc2F)cc1
InChIInChI=1S/C32H45FN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31(36)35-34-26-27-22-24-28(25-23-27)38-32(37)29-19-17-18-20-30(29)33/h17-20,22-26H,2-16,21H2,1H3,(H,35,36)
InChIKeyJVMKMOFNJWKRLQ-UHFFFAOYSA-N
MW524.72 g/mol
LogP8.76
Rot. Bonds20

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

[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate (PubChem CID 3723217) has the molecular formula C32H45FN2O3 and a molecular weight of 524.72 g/mol. Its IUPAC name is [4-[(octadecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
PubChem CID3723217
Molecular FormulaC32H45FN2O3
Molecular Weight524.72 g/mol
Exact Mass524.34
IUPAC Name[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NN=Cc1ccc(OC(=O)c2ccccc2F)cc1
InChIInChI=1S/C32H45FN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31(36)35-34-26-27-22-24-28(25-23-27)38-32(37)29-19-17-18-20-30(29)33/h17-20,22-26H,2-16,21H2,1H3,(H,35,36)
InChIKeyJVMKMOFNJWKRLQ-UHFFFAOYSA-N
XLogP8.76
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.72
LogP ≤ 58.76
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-[(octadecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate?
The IUPAC name of [4-[(octadecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate (CID 3723217) is [4-[(octadecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [4-[(octadecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate?
The canonical SMILES for [4-[(octadecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate is CCCCCCCCCCCCCCCCCC(=O)NN=Cc1ccc(OC(=O)c2ccccc2F)cc1.
What is the InChIKey of [4-[(octadecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate?
The InChIKey is JVMKMOFNJWKRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45FN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31(36)35-34-26-27-22-24-28(25-23-27)38-32(37)29-19-17-18-20-30(29)33/h17-20,22-26H,2-16,21H2,1H3,(H,35,36).
What are the key properties of [4-[(octadecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate?
[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate has a molecular weight of 524.72 g/mol, XLogP of 8.76, 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] 2-fluorobenzoate is sourced from PubChem (CID 3723217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).