methyl 2-(benzhydrylidenehydrazinylidene)-4-(4-fluorophenyl)-4-oxobutanoate

C24H19FN2O3 — CID 91010792

IUPACmethyl 2-(benzhydrylidenehydrazinylidene)-4-(4-fluorophenyl)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccc(F)cc1)=NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H19FN2O3/c1-30-24(29)21(16-22(28)17-12-14-20(25)15-13-17)26-27-23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,16H2,1H3
InChIKeyAHKSEDAKYKSYIU-UHFFFAOYSA-N
MW402.43 g/mol
LogP4.47
Rot. Bonds7

About methyl 2-(benzhydrylidenehydrazinylidene)-4-(4-fluorophenyl)-4-oxobutanoate

methyl 2-(benzhydrylidenehydrazinylidene)-4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 91010792) has the molecular formula C24H19FN2O3 and a molecular weight of 402.43 g/mol. Its IUPAC name is methyl 2-(benzhydrylidenehydrazinylidene)-4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(benzhydrylidenehydrazinylidene)-4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID91010792
Molecular FormulaC24H19FN2O3
Molecular Weight402.43 g/mol
Exact Mass402.14
IUPAC Namemethyl 2-(benzhydrylidenehydrazinylidene)-4-(4-fluorophenyl)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccc(F)cc1)=NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H19FN2O3/c1-30-24(29)21(16-22(28)17-12-14-20(25)15-13-17)26-27-23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,16H2,1H3
InChIKeyAHKSEDAKYKSYIU-UHFFFAOYSA-N
XLogP4.47
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.47
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 (2Z)-2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
CID 20699980
Methyl 2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
CID 54472644
methyl (2E)-2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
CID 59971936
Methyl 2-[bis(4-methylphenyl)methylidenehydrazinylidene]-4-(4-fluorophenyl)-4-oxobutanoate
CID 91521226
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
(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-(benzhydrylidenehydrazinylidene)-4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of methyl 2-(benzhydrylidenehydrazinylidene)-4-(4-fluorophenyl)-4-oxobutanoate (CID 91010792) is methyl 2-(benzhydrylidenehydrazinylidene)-4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 2-(benzhydrylidenehydrazinylidene)-4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for methyl 2-(benzhydrylidenehydrazinylidene)-4-(4-fluorophenyl)-4-oxobutanoate is COC(=O)C(CC(=O)c1ccc(F)cc1)=NN=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-(benzhydrylidenehydrazinylidene)-4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is AHKSEDAKYKSYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O3/c1-30-24(29)21(16-22(28)17-12-14-20(25)15-13-17)26-27-23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,16H2,1H3.
What are the key properties of methyl 2-(benzhydrylidenehydrazinylidene)-4-(4-fluorophenyl)-4-oxobutanoate?
methyl 2-(benzhydrylidenehydrazinylidene)-4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 402.43 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzhydrylidenehydrazinylidene)-4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 91010792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).