tert-butyl (2E)-2-[(2-benzoylphenyl)hydrazinylidene]-2-chloroacetate

C19H19ClN2O3 — CID 134877323

IUPACtert-butyl (2E)-2-[(2-benzoylphenyl)hydrazinylidene]-2-chloroacetate
SMILESCC(C)(C)OC(=O)/C(Cl)=N\Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C19H19ClN2O3/c1-19(2,3)25-18(24)17(20)22-21-15-12-8-7-11-14(15)16(23)13-9-5-4-6-10-13/h4-12,21H,1-3H3/b22-17+
InChIKeyLRUOPZYWOULTGB-OQKWZONESA-N
MW358.83 g/mol
LogP4.22
Rot. Bonds5

About tert-butyl (2E)-2-[(2-benzoylphenyl)hydrazinylidene]-2-chloroacetate

tert-butyl (2E)-2-[(2-benzoylphenyl)hydrazinylidene]-2-chloroacetate (PubChem CID 134877323) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is tert-butyl (2E)-2-[(2-benzoylphenyl)hydrazinylidene]-2-chloroacetate.

Molecular Properties

Compound Nametert-butyl (2E)-2-[(2-benzoylphenyl)hydrazinylidene]-2-chloroacetate
PubChem CID134877323
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Nametert-butyl (2E)-2-[(2-benzoylphenyl)hydrazinylidene]-2-chloroacetate
SMILESCC(C)(C)OC(=O)/C(Cl)=N\Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C19H19ClN2O3/c1-19(2,3)25-18(24)17(20)22-21-15-12-8-7-11-14(15)16(23)13-9-5-4-6-10-13/h4-12,21H,1-3H3/b22-17+
InChIKeyLRUOPZYWOULTGB-OQKWZONESA-N
XLogP4.22
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(ethylamino)phenyl]-phenylmethanone
CID 3661027
2-[(2Z)-2-(1,2-dichloro-2-oxoethylidene)hydrazinyl]benzoyl chloride
CID 134876150
2-[[2-(4-methoxybenzoyl)phenyl]hydrazinylidene]propanedinitrile
CID 169341142
tert-butyl 2-(benzhydrylideneamino)-2-oxoacetate
CID 11088166
N-(2-benzoylphenyl)-3-chloropropanamide
CID 25323415
[2-ethoxy-3-(ethylamino)phenyl]-phenylmethanone
CID 67045669
[2-(but-2-enylamino)phenyl]-phenylmethanone
CID 163414634
(E)-N-(2-benzoylphenyl)-3-(4-tert-butylphenyl)prop-2-enamide
CID 99998171
N-(2-benzoylphenyl)-4-tert-butylbenzenesulfonamide
CID 10883729
diethyl 2-[(2-benzoylanilino)methylidene]propanedioate
CID 45050878
1-benzoyl-2-(sulfinoamino)benzene
CID 23299444
(Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate
CID 134125128

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E)-2-[(2-benzoylphenyl)hydrazinylidene]-2-chloroacetate?
The IUPAC name of tert-butyl (2E)-2-[(2-benzoylphenyl)hydrazinylidene]-2-chloroacetate (CID 134877323) is tert-butyl (2E)-2-[(2-benzoylphenyl)hydrazinylidene]-2-chloroacetate.
What is the SMILES notation for tert-butyl (2E)-2-[(2-benzoylphenyl)hydrazinylidene]-2-chloroacetate?
The canonical SMILES for tert-butyl (2E)-2-[(2-benzoylphenyl)hydrazinylidene]-2-chloroacetate is CC(C)(C)OC(=O)/C(Cl)=N\Nc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2E)-2-[(2-benzoylphenyl)hydrazinylidene]-2-chloroacetate?
The InChIKey is LRUOPZYWOULTGB-OQKWZONESA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-19(2,3)25-18(24)17(20)22-21-15-12-8-7-11-14(15)16(23)13-9-5-4-6-10-13/h4-12,21H,1-3H3/b22-17+.
What are the key properties of tert-butyl (2E)-2-[(2-benzoylphenyl)hydrazinylidene]-2-chloroacetate?
tert-butyl (2E)-2-[(2-benzoylphenyl)hydrazinylidene]-2-chloroacetate has a molecular weight of 358.83 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E)-2-[(2-benzoylphenyl)hydrazinylidene]-2-chloroacetate is sourced from PubChem (CID 134877323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).