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

C21H21FN2O3 — CID 3547488

IUPAC[4-[(cyclohexanecarbonylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
SMILESO=C(Oc1ccc(C=NNC(=O)C2CCCCC2)cc1)c1ccccc1F
InChIInChI=1S/C21H21FN2O3/c22-19-9-5-4-8-18(19)21(26)27-17-12-10-15(11-13-17)14-23-24-20(25)16-6-2-1-3-7-16/h4-5,8-14,16H,1-3,6-7H2,(H,24,25)
InChIKeyCAXFBMXWZJYQHM-UHFFFAOYSA-N
MW368.41 g/mol
LogP4.08
Rot. Bonds5

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

[4-[(cyclohexanecarbonylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate (PubChem CID 3547488) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is [4-[(cyclohexanecarbonylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[4-[(cyclohexanecarbonylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
PubChem CID3547488
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name[4-[(cyclohexanecarbonylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
SMILESO=C(Oc1ccc(C=NNC(=O)C2CCCCC2)cc1)c1ccccc1F
InChIInChI=1S/C21H21FN2O3/c22-19-9-5-4-8-18(19)21(26)27-17-12-10-15(11-13-17)14-23-24-20(25)16-6-2-1-3-7-16/h4-5,8-14,16H,1-3,6-7H2,(H,24,25)
InChIKeyCAXFBMXWZJYQHM-UHFFFAOYSA-N
XLogP4.08
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(cyclohexanecarbonylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate?
The IUPAC name of [4-[(cyclohexanecarbonylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate (CID 3547488) is [4-[(cyclohexanecarbonylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [4-[(cyclohexanecarbonylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate?
The canonical SMILES for [4-[(cyclohexanecarbonylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate is O=C(Oc1ccc(C=NNC(=O)C2CCCCC2)cc1)c1ccccc1F.
What is the InChIKey of [4-[(cyclohexanecarbonylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate?
The InChIKey is CAXFBMXWZJYQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3/c22-19-9-5-4-8-18(19)21(26)27-17-12-10-15(11-13-17)14-23-24-20(25)16-6-2-1-3-7-16/h4-5,8-14,16H,1-3,6-7H2,(H,24,25).
What are the key properties of [4-[(cyclohexanecarbonylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate?
[4-[(cyclohexanecarbonylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate has a molecular weight of 368.41 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(cyclohexanecarbonylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 3547488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).