[4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate

C23H19FN2O4 — CID 1246997

IUPAC[4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
SMILESCc1ccccc1OCC(=O)NN=Cc1ccc(OC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C23H19FN2O4/c1-16-5-2-3-8-21(16)29-15-22(27)26-25-14-17-9-11-20(12-10-17)30-23(28)18-6-4-7-19(24)13-18/h2-14H,15H2,1H3,(H,26,27)
InChIKeyNXLMBYWBTRUIEE-UHFFFAOYSA-N
MW406.41 g/mol
LogP3.88
Rot. Bonds7

About [4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate

[4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate (PubChem CID 1246997) has the molecular formula C23H19FN2O4 and a molecular weight of 406.41 g/mol. Its IUPAC name is [4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
PubChem CID1246997
Molecular FormulaC23H19FN2O4
Molecular Weight406.41 g/mol
Exact Mass406.13
IUPAC Name[4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
SMILESCc1ccccc1OCC(=O)NN=Cc1ccc(OC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C23H19FN2O4/c1-16-5-2-3-8-21(16)29-15-22(27)26-25-14-17-9-11-20(12-10-17)30-23(28)18-6-4-7-19(24)13-18/h2-14H,15H2,1H3,(H,26,27)
InChIKeyNXLMBYWBTRUIEE-UHFFFAOYSA-N
XLogP3.88
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 1154108
[4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6025641
[4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 1270713
[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 3992636
[4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 6247206
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4105164
[4-[[[2-(2-methoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 1118922
[2-methoxy-4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 1246963
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 6870806
[4-[[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4249598
[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3985980
[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3338510

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
The IUPAC name of [4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate (CID 1246997) is [4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate.
What is the SMILES notation for [4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
The canonical SMILES for [4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate is Cc1ccccc1OCC(=O)NN=Cc1ccc(OC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of [4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
The InChIKey is NXLMBYWBTRUIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O4/c1-16-5-2-3-8-21(16)29-15-22(27)26-25-14-17-9-11-20(12-10-17)30-23(28)18-6-4-7-19(24)13-18/h2-14H,15H2,1H3,(H,26,27).
What are the key properties of [4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
[4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate has a molecular weight of 406.41 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate is sourced from PubChem (CID 1246997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).