[4-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate

C25H23FN2O6 — CID 5447050

IUPAC[4-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
SMILESCOc1ccc(CC(=O)N/N=C\c2ccc(OC(=O)c3cccc(F)c3)c(OC)c2)cc1OC
InChIInChI=1S/C25H23FN2O6/c1-31-20-9-7-16(11-22(20)32-2)13-24(29)28-27-15-17-8-10-21(23(12-17)33-3)34-25(30)18-5-4-6-19(26)14-18/h4-12,14-15H,13H2,1-3H3,(H,28,29)/b27-15-
InChIKeyGUULYWHKOJZYAT-DICXZTSXSA-N
MW466.47 g/mol
LogP3.76
Rot. Bonds9

About [4-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate

[4-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate (PubChem CID 5447050) has the molecular formula C25H23FN2O6 and a molecular weight of 466.47 g/mol. Its IUPAC name is [4-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
PubChem CID5447050
Molecular FormulaC25H23FN2O6
Molecular Weight466.47 g/mol
Exact Mass466.15
IUPAC Name[4-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
SMILESCOc1ccc(CC(=O)N/N=C\c2ccc(OC(=O)c3cccc(F)c3)c(OC)c2)cc1OC
InChIInChI=1S/C25H23FN2O6/c1-31-20-9-7-16(11-22(20)32-2)13-24(29)28-27-15-17-8-10-21(23(12-17)33-3)34-25(30)18-5-4-6-19(26)14-18/h4-12,14-15H,13H2,1-3H3,(H,28,29)/b27-15-
InChIKeyGUULYWHKOJZYAT-DICXZTSXSA-N
XLogP3.76
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-methoxy-4-[(methoxycarbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate
CID 3350577
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 124557656
[4-[(Z)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 7428985
[4-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
CID 5206260
[2-methoxy-4-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate
CID 171985527
[4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
CID 6894950
[4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 6244570
[2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] benzoate
CID 3326632
[4-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
CID 1001796
2-(3,4-dimethoxyphenyl)-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 7342212
[4-[[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 4039149
[2-methoxy-4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 2171015

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate?
The IUPAC name of [4-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate (CID 5447050) is [4-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate?
The canonical SMILES for [4-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate is COc1ccc(CC(=O)N/N=C\c2ccc(OC(=O)c3cccc(F)c3)c(OC)c2)cc1OC.
What is the InChIKey of [4-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate?
The InChIKey is GUULYWHKOJZYAT-DICXZTSXSA-N. The full InChI is InChI=1S/C25H23FN2O6/c1-31-20-9-7-16(11-22(20)32-2)13-24(29)28-27-15-17-8-10-21(23(12-17)33-3)34-25(30)18-5-4-6-19(26)14-18/h4-12,14-15H,13H2,1-3H3,(H,28,29)/b27-15-.
What are the key properties of [4-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate?
[4-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate has a molecular weight of 466.47 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate is sourced from PubChem (CID 5447050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).