[4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate

C24H20ClFN2O5 — CID 6894950

IUPAC[4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
SMILESCOc1cc(/C=N/NC(=O)COc2ccc(Cl)c(C)c2)ccc1OC(=O)c1cccc(F)c1
InChIInChI=1S/C24H20ClFN2O5/c1-15-10-19(7-8-20(15)25)32-14-23(29)28-27-13-16-6-9-21(22(11-16)31-2)33-24(30)17-4-3-5-18(26)12-17/h3-13H,14H2,1-2H3,(H,28,29)/b27-13+
InChIKeyGJKRDUHHCDXMCT-UVHMKAGCSA-N
MW470.88 g/mol
LogP4.54
Rot. Bonds8

About [4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate

[4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate (PubChem CID 6894950) has the molecular formula C24H20ClFN2O5 and a molecular weight of 470.88 g/mol. Its IUPAC name is [4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
PubChem CID6894950
Molecular FormulaC24H20ClFN2O5
Molecular Weight470.88 g/mol
Exact Mass470.10
IUPAC Name[4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
SMILESCOc1cc(/C=N/NC(=O)COc2ccc(Cl)c(C)c2)ccc1OC(=O)c1cccc(F)c1
InChIInChI=1S/C24H20ClFN2O5/c1-15-10-19(7-8-20(15)25)32-14-23(29)28-27-13-16-6-9-21(22(11-16)31-2)33-24(30)17-4-3-5-18(26)12-17/h3-13H,14H2,1-2H3,(H,28,29)/b27-13+
InChIKeyGJKRDUHHCDXMCT-UVHMKAGCSA-N
XLogP4.54
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.88
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 43907023
[4-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
CID 5447050
2-(4-chloro-3-methylphenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135412104
2-(4-chloro-3-methylphenoxy)-N-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]acetamide
CID 9316746
[2,4-dibromo-6-[[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 3135428
[2-methoxy-4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 1246963
[2-methoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4609095
[2-methoxy-4-[(methoxycarbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate
CID 3350577
[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 71950747
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 3427707
[2-methoxy-4-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6003509
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 5393475

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate?
The IUPAC name of [4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate (CID 6894950) is [4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate.
What is the SMILES notation for [4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate?
The canonical SMILES for [4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate is COc1cc(/C=N/NC(=O)COc2ccc(Cl)c(C)c2)ccc1OC(=O)c1cccc(F)c1.
What is the InChIKey of [4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate?
The InChIKey is GJKRDUHHCDXMCT-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H20ClFN2O5/c1-15-10-19(7-8-20(15)25)32-14-23(29)28-27-13-16-6-9-21(22(11-16)31-2)33-24(30)17-4-3-5-18(26)12-17/h3-13H,14H2,1-2H3,(H,28,29)/b27-13+.
What are the key properties of [4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate?
[4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate has a molecular weight of 470.88 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate is sourced from PubChem (CID 6894950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).