ethyl (1E)-2-(3,4-dichlorophenyl)-2-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]propanehydrazonate

C16H22Cl2N2O4 — CID 71594085

IUPACethyl (1E)-2-(3,4-dichlorophenyl)-2-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]propanehydrazonate
SMILESCCO/C(=N/NC(=O)OC(C)(C)C)C(C)(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H22Cl2N2O4/c1-6-23-13(19-20-14(21)24-15(2,3)4)16(5,22)10-7-8-11(17)12(18)9-10/h7-9,22H,6H2,1-5H3,(H,20,21)/b19-13+
InChIKeyLDAUDIDXNCOVMU-CPNJWEJPSA-N
MW377.27 g/mol
LogP4.08
Rot. Bonds4

About ethyl (1E)-2-(3,4-dichlorophenyl)-2-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]propanehydrazonate

ethyl (1E)-2-(3,4-dichlorophenyl)-2-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]propanehydrazonate (PubChem CID 71594085) has the molecular formula C16H22Cl2N2O4 and a molecular weight of 377.27 g/mol. Its IUPAC name is ethyl (1E)-2-(3,4-dichlorophenyl)-2-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]propanehydrazonate.

Molecular Properties

Compound Nameethyl (1E)-2-(3,4-dichlorophenyl)-2-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]propanehydrazonate
PubChem CID71594085
Molecular FormulaC16H22Cl2N2O4
Molecular Weight377.27 g/mol
Exact Mass376.10
IUPAC Nameethyl (1E)-2-(3,4-dichlorophenyl)-2-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]propanehydrazonate
SMILESCCO/C(=N/NC(=O)OC(C)(C)C)C(C)(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H22Cl2N2O4/c1-6-23-13(19-20-14(21)24-15(2,3)4)16(5,22)10-7-8-11(17)12(18)9-10/h7-9,22H,6H2,1-5H3,(H,20,21)/b19-13+
InChIKeyLDAUDIDXNCOVMU-CPNJWEJPSA-N
XLogP4.08
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(3,4-dichlorophenyl)-2-hydroxypropyl]carbamate
CID 57032280
[2-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate
CID 165141631
tert-butyl N-[(2R)-1-[[2-(3,4-dichlorophenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamate
CID 52805538
ethyl 4-(3,4-dichlorophenyl)-4-hydroxypentanoate
CID 66321487
tert-butyl N-[1-cyclopropyl-1-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamate
CID 91226861
tert-butyl N-[[amino-(4-chlorophenyl)methylidene]amino]carbamate
CID 57364795
tert-butyl N-[(Z)-[amino-(3-chloro-4-fluorophenyl)methylidene]amino]carbamate
CID 50998939
ethyl 2-(3-chloro-4-methylphenyl)-2-methylpropanoate
CID 105426730
ethyl (4E)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-4-phenylbutanoate
CID 175490254
tert-butyl N-[(Z)-1-(4-methylphenyl)propylideneamino]carbamate
CID 9074587
methyl (2R)-2-amino-2-(3,4-dichlorophenyl)propanoate
CID 93311073
methyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate
CID 93311074

Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-2-(3,4-dichlorophenyl)-2-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]propanehydrazonate?
The IUPAC name of ethyl (1E)-2-(3,4-dichlorophenyl)-2-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]propanehydrazonate (CID 71594085) is ethyl (1E)-2-(3,4-dichlorophenyl)-2-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]propanehydrazonate.
What is the SMILES notation for ethyl (1E)-2-(3,4-dichlorophenyl)-2-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]propanehydrazonate?
The canonical SMILES for ethyl (1E)-2-(3,4-dichlorophenyl)-2-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]propanehydrazonate is CCO/C(=N/NC(=O)OC(C)(C)C)C(C)(O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl (1E)-2-(3,4-dichlorophenyl)-2-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]propanehydrazonate?
The InChIKey is LDAUDIDXNCOVMU-CPNJWEJPSA-N. The full InChI is InChI=1S/C16H22Cl2N2O4/c1-6-23-13(19-20-14(21)24-15(2,3)4)16(5,22)10-7-8-11(17)12(18)9-10/h7-9,22H,6H2,1-5H3,(H,20,21)/b19-13+.
What are the key properties of ethyl (1E)-2-(3,4-dichlorophenyl)-2-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]propanehydrazonate?
ethyl (1E)-2-(3,4-dichlorophenyl)-2-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]propanehydrazonate has a molecular weight of 377.27 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-2-(3,4-dichlorophenyl)-2-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]propanehydrazonate is sourced from PubChem (CID 71594085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).