methyl 2-[bis(4-methylphenyl)methylidenehydrazinylidene]-4-(4-fluorophenyl)-4-oxobutanoate

C26H23FN2O3 — CID 91521226

IUPACmethyl 2-[bis(4-methylphenyl)methylidenehydrazinylidene]-4-(4-fluorophenyl)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccc(F)cc1)=NN=C(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C26H23FN2O3/c1-17-4-8-20(9-5-17)25(21-10-6-18(2)7-11-21)29-28-23(26(31)32-3)16-24(30)19-12-14-22(27)15-13-19/h4-15H,16H2,1-3H3
InChIKeyNKNDKNVAAQFABF-UHFFFAOYSA-N
MW430.48 g/mol
LogP5.08
Rot. Bonds7

About methyl 2-[bis(4-methylphenyl)methylidenehydrazinylidene]-4-(4-fluorophenyl)-4-oxobutanoate

methyl 2-[bis(4-methylphenyl)methylidenehydrazinylidene]-4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 91521226) has the molecular formula C26H23FN2O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is methyl 2-[bis(4-methylphenyl)methylidenehydrazinylidene]-4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[bis(4-methylphenyl)methylidenehydrazinylidene]-4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID91521226
Molecular FormulaC26H23FN2O3
Molecular Weight430.48 g/mol
Exact Mass430.17
IUPAC Namemethyl 2-[bis(4-methylphenyl)methylidenehydrazinylidene]-4-(4-fluorophenyl)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccc(F)cc1)=NN=C(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C26H23FN2O3/c1-17-4-8-20(9-5-17)25(21-10-6-18(2)7-11-21)29-28-23(26(31)32-3)16-24(30)19-12-14-22(27)15-13-19/h4-15H,16H2,1-3H3
InChIKeyNKNDKNVAAQFABF-UHFFFAOYSA-N
XLogP5.08
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 55.08
H-Bond Donors ≤ 50
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'}

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Related Compounds

Methyl 2-(benzhydrylidenehydrazinylidene)-4-(4-fluorophenyl)-4-oxobutanoate
CID 91010792
Methyl 2-(benzhydrylidenehydrazinylidene)-6-(4-fluorophenyl)-4-oxohex-5-enoate
CID 91524126
5-[(4-Fluorophenyl)methyl]-3,6-diimino-2-methyl-4,7-dioxo-7-phenylheptanoic acid
CID 148505547
methyl (2E)-2-(benzhydrylidenehydrazinylidene)-3-(4-methylbenzoyl)-4-oxobut-3-enoate
CID 101736505
Methyl {5-(4-methylphenyl)-3-[2-(2-oxo-1,2-di-phenylethylidene)hydrazono]-2,3-dihydrofuran-2-ylidene}acetate
CID 129748528
Methyl 2-[2-(4-acetylphenyl)phenyl]-2-diazoacetate
CID 139254065
Methyl 2-diazo-6-(4-methylphenyl)-6-oxohexanoate
CID 164687379
(2Z)-2-[(Z)-1-(2,6-difluorophenyl)ethylidenehydrazinylidene]-1,2-diphenylethanone
CID 8039033
(2Z)-2-[(Z)-1-(4-fluorophenyl)propylidenehydrazinylidene]-1,2-diphenylethanone
CID 8039062
(2E)-2-[(E)-1-(2-fluorophenyl)ethylidenehydrazinylidene]-1,2-diphenylethanone
CID 16555904
(2E)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-1,2-diphenylethanone
CID 16555905
(2E)-2-[(E)-1-(3-fluorophenyl)ethylidenehydrazinylidene]-1,2-diphenylethanone
CID 18204709

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis(4-methylphenyl)methylidenehydrazinylidene]-4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of methyl 2-[bis(4-methylphenyl)methylidenehydrazinylidene]-4-(4-fluorophenyl)-4-oxobutanoate (CID 91521226) is methyl 2-[bis(4-methylphenyl)methylidenehydrazinylidene]-4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 2-[bis(4-methylphenyl)methylidenehydrazinylidene]-4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for methyl 2-[bis(4-methylphenyl)methylidenehydrazinylidene]-4-(4-fluorophenyl)-4-oxobutanoate is COC(=O)C(CC(=O)c1ccc(F)cc1)=NN=C(c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[bis(4-methylphenyl)methylidenehydrazinylidene]-4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is NKNDKNVAAQFABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O3/c1-17-4-8-20(9-5-17)25(21-10-6-18(2)7-11-21)29-28-23(26(31)32-3)16-24(30)19-12-14-22(27)15-13-19/h4-15H,16H2,1-3H3.
What are the key properties of methyl 2-[bis(4-methylphenyl)methylidenehydrazinylidene]-4-(4-fluorophenyl)-4-oxobutanoate?
methyl 2-[bis(4-methylphenyl)methylidenehydrazinylidene]-4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 430.48 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis(4-methylphenyl)methylidenehydrazinylidene]-4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 91521226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).