[2-methoxy-4-[(phthalazin-1-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate

C23H17FN4O3 — CID 6788421

IUPAC[2-methoxy-4-[(phthalazin-1-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate
SMILESCOc1cc(C=NNc2nncc3ccccc23)ccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C23H17FN4O3/c1-30-21-12-15(6-11-20(21)31-23(29)16-7-9-18(24)10-8-16)13-25-27-22-19-5-3-2-4-17(19)14-26-28-22/h2-14H,1H3,(H,27,28)
InChIKeyLEOGHRLFSDLBRI-UHFFFAOYSA-N
MW416.41 g/mol
LogP4.44
Rot. Bonds6

About [2-methoxy-4-[(phthalazin-1-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate

[2-methoxy-4-[(phthalazin-1-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate (PubChem CID 6788421) has the molecular formula C23H17FN4O3 and a molecular weight of 416.41 g/mol. Its IUPAC name is [2-methoxy-4-[(phthalazin-1-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(phthalazin-1-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate
PubChem CID6788421
Molecular FormulaC23H17FN4O3
Molecular Weight416.41 g/mol
Exact Mass416.13
IUPAC Name[2-methoxy-4-[(phthalazin-1-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate
SMILESCOc1cc(C=NNc2nncc3ccccc23)ccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C23H17FN4O3/c1-30-21-12-15(6-11-20(21)31-23(29)16-7-9-18(24)10-8-16)13-25-27-22-19-5-3-2-4-17(19)14-26-28-22/h2-14H,1H3,(H,27,28)
InChIKeyLEOGHRLFSDLBRI-UHFFFAOYSA-N
XLogP4.44
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 54.44
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-5-[(phthalazin-1-ylhydrazinylidene)methyl]phenol
CID 6799193
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]phthalazin-1-amine
CID 6413560
N-[(3,4,5-trimethoxyphenyl)methylideneamino]phthalazin-1-amine
CID 6828163
[2-methoxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 135982699
[4-[(Z)-[[4,6-bis(phenylimino)-1H-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 137059596
2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxy-4-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenol;dihydrochloride
CID 135939746
[2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] naphthalene-2-carboxylate
CID 20982245
[4-[(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 4240915
[4-[(dimethylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 5195139
[4-[(Z)-(dimethylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 6297666
N-[(3-methoxyphenyl)methylideneamino]phthalazin-1-amine
CID 6831939
[4-[(Z)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 26871357

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(phthalazin-1-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate?
The IUPAC name of [2-methoxy-4-[(phthalazin-1-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate (CID 6788421) is [2-methoxy-4-[(phthalazin-1-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [2-methoxy-4-[(phthalazin-1-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate?
The canonical SMILES for [2-methoxy-4-[(phthalazin-1-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate is COc1cc(C=NNc2nncc3ccccc23)ccc1OC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-methoxy-4-[(phthalazin-1-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate?
The InChIKey is LEOGHRLFSDLBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O3/c1-30-21-12-15(6-11-20(21)31-23(29)16-7-9-18(24)10-8-16)13-25-27-22-19-5-3-2-4-17(19)14-26-28-22/h2-14H,1H3,(H,27,28).
What are the key properties of [2-methoxy-4-[(phthalazin-1-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate?
[2-methoxy-4-[(phthalazin-1-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate has a molecular weight of 416.41 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(phthalazin-1-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 6788421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).