methyl 2-(benzhydrylidenehydrazinylidene)-6-(4-fluorophenyl)-4-oxohex-5-enoate

C26H21FN2O3 — CID 91524126

IUPACmethyl 2-(benzhydrylidenehydrazinylidene)-6-(4-fluorophenyl)-4-oxohex-5-enoate
SMILESCOC(=O)C(CC(=O)C=Cc1ccc(F)cc1)=NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H21FN2O3/c1-32-26(31)24(18-23(30)17-14-19-12-15-22(27)16-13-19)28-29-25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-17H,18H2,1H3
InChIKeyFSSHKJWJYNBLPD-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.86
Rot. Bonds8

About methyl 2-(benzhydrylidenehydrazinylidene)-6-(4-fluorophenyl)-4-oxohex-5-enoate

methyl 2-(benzhydrylidenehydrazinylidene)-6-(4-fluorophenyl)-4-oxohex-5-enoate (PubChem CID 91524126) has the molecular formula C26H21FN2O3 and a molecular weight of 428.46 g/mol. Its IUPAC name is methyl 2-(benzhydrylidenehydrazinylidene)-6-(4-fluorophenyl)-4-oxohex-5-enoate.

Molecular Properties

Compound Namemethyl 2-(benzhydrylidenehydrazinylidene)-6-(4-fluorophenyl)-4-oxohex-5-enoate
PubChem CID91524126
Molecular FormulaC26H21FN2O3
Molecular Weight428.46 g/mol
Exact Mass428.15
IUPAC Namemethyl 2-(benzhydrylidenehydrazinylidene)-6-(4-fluorophenyl)-4-oxohex-5-enoate
SMILESCOC(=O)C(CC(=O)C=Cc1ccc(F)cc1)=NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H21FN2O3/c1-32-26(31)24(18-23(30)17-14-19-12-15-22(27)16-13-19)28-29-25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-17H,18H2,1H3
InChIKeyFSSHKJWJYNBLPD-UHFFFAOYSA-N
XLogP4.86
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzhydrylidenehydrazinylidene)-6-(4-fluorophenyl)-4-oxohex-5-enoate?
The IUPAC name of methyl 2-(benzhydrylidenehydrazinylidene)-6-(4-fluorophenyl)-4-oxohex-5-enoate (CID 91524126) is methyl 2-(benzhydrylidenehydrazinylidene)-6-(4-fluorophenyl)-4-oxohex-5-enoate.
What is the SMILES notation for methyl 2-(benzhydrylidenehydrazinylidene)-6-(4-fluorophenyl)-4-oxohex-5-enoate?
The canonical SMILES for methyl 2-(benzhydrylidenehydrazinylidene)-6-(4-fluorophenyl)-4-oxohex-5-enoate is COC(=O)C(CC(=O)C=Cc1ccc(F)cc1)=NN=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-(benzhydrylidenehydrazinylidene)-6-(4-fluorophenyl)-4-oxohex-5-enoate?
The InChIKey is FSSHKJWJYNBLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O3/c1-32-26(31)24(18-23(30)17-14-19-12-15-22(27)16-13-19)28-29-25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-17H,18H2,1H3.
What are the key properties of methyl 2-(benzhydrylidenehydrazinylidene)-6-(4-fluorophenyl)-4-oxohex-5-enoate?
methyl 2-(benzhydrylidenehydrazinylidene)-6-(4-fluorophenyl)-4-oxohex-5-enoate has a molecular weight of 428.46 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzhydrylidenehydrazinylidene)-6-(4-fluorophenyl)-4-oxohex-5-enoate is sourced from PubChem (CID 91524126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).