butyl 2-(2-benzhydrylidenehydrazinyl)-5,5-dimethyl-4-oxohex-2-enoate

C25H30N2O3 — CID 146037847

IUPACbutyl 2-(2-benzhydrylidenehydrazinyl)-5,5-dimethyl-4-oxohex-2-enoate
SMILESCCCCOC(=O)C(=CC(=O)C(C)(C)C)NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30N2O3/c1-5-6-17-30-24(29)21(18-22(28)25(2,3)4)26-27-23(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,18,26H,5-6,17H2,1-4H3
InChIKeyAAJIZYUTKQJSCE-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.87
Rot. Bonds9

About butyl 2-(2-benzhydrylidenehydrazinyl)-5,5-dimethyl-4-oxohex-2-enoate

butyl 2-(2-benzhydrylidenehydrazinyl)-5,5-dimethyl-4-oxohex-2-enoate (PubChem CID 146037847) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is butyl 2-(2-benzhydrylidenehydrazinyl)-5,5-dimethyl-4-oxohex-2-enoate.

Molecular Properties

Compound Namebutyl 2-(2-benzhydrylidenehydrazinyl)-5,5-dimethyl-4-oxohex-2-enoate
PubChem CID146037847
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Namebutyl 2-(2-benzhydrylidenehydrazinyl)-5,5-dimethyl-4-oxohex-2-enoate
SMILESCCCCOC(=O)C(=CC(=O)C(C)(C)C)NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30N2O3/c1-5-6-17-30-24(29)21(18-22(28)25(2,3)4)26-27-23(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,18,26H,5-6,17H2,1-4H3
InChIKeyAAJIZYUTKQJSCE-UHFFFAOYSA-N
XLogP4.87
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

butyl 2-[2-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoacetate
CID 139759334
N-[[phenyl(pyridin-4-yl)methylidene]amino]dodecanamide
CID 5002816
methyl 2-(2-benzhydrylidenehydrazinyl)-4-(4-methylphenyl)-4-oxobut-2-enoate
CID 151197651
(111C)butyl benzoate
CID 11994383
benzoic acid;butyl acetate
CID 67420594
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate
CID 21486215
N-[(Z)-1-ethoxy-4,4-dimethyl-3-oxopent-1-enyl]benzamide
CID 11492804
butyl benzoate;hexyl benzoate
CID 22163024
1,1'-biphenyl;butyl benzoate
CID 67401065
butyl hydrogen carbonate;1-phenylethanone
CID 161206169

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-benzhydrylidenehydrazinyl)-5,5-dimethyl-4-oxohex-2-enoate?
The IUPAC name of butyl 2-(2-benzhydrylidenehydrazinyl)-5,5-dimethyl-4-oxohex-2-enoate (CID 146037847) is butyl 2-(2-benzhydrylidenehydrazinyl)-5,5-dimethyl-4-oxohex-2-enoate.
What is the SMILES notation for butyl 2-(2-benzhydrylidenehydrazinyl)-5,5-dimethyl-4-oxohex-2-enoate?
The canonical SMILES for butyl 2-(2-benzhydrylidenehydrazinyl)-5,5-dimethyl-4-oxohex-2-enoate is CCCCOC(=O)C(=CC(=O)C(C)(C)C)NN=C(c1ccccc1)c1ccccc1.
What is the InChIKey of butyl 2-(2-benzhydrylidenehydrazinyl)-5,5-dimethyl-4-oxohex-2-enoate?
The InChIKey is AAJIZYUTKQJSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-5-6-17-30-24(29)21(18-22(28)25(2,3)4)26-27-23(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,18,26H,5-6,17H2,1-4H3.
What are the key properties of butyl 2-(2-benzhydrylidenehydrazinyl)-5,5-dimethyl-4-oxohex-2-enoate?
butyl 2-(2-benzhydrylidenehydrazinyl)-5,5-dimethyl-4-oxohex-2-enoate has a molecular weight of 406.53 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-benzhydrylidenehydrazinyl)-5,5-dimethyl-4-oxohex-2-enoate is sourced from PubChem (CID 146037847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).