methyl 2-[(E)-[3-iodo-2,2-dimethyl-1-(4-methylphenyl)propylidene]amino]oxyacetate

C15H20INO3 — CID 172930752

IUPACmethyl 2-[(E)-[3-iodo-2,2-dimethyl-1-(4-methylphenyl)propylidene]amino]oxyacetate
SMILESCOC(=O)CO/N=C(\c1ccc(C)cc1)C(C)(C)CI
InChIInChI=1S/C15H20INO3/c1-11-5-7-12(8-6-11)14(15(2,3)10-16)17-20-9-13(18)19-4/h5-8H,9-10H2,1-4H3/b17-14+
InChIKeyWCEHZSWGFCOZQC-SAPNQHFASA-N
MW389.23 g/mol
LogP3.35
Rot. Bonds6

About methyl 2-[(E)-[3-iodo-2,2-dimethyl-1-(4-methylphenyl)propylidene]amino]oxyacetate

methyl 2-[(E)-[3-iodo-2,2-dimethyl-1-(4-methylphenyl)propylidene]amino]oxyacetate (PubChem CID 172930752) has the molecular formula C15H20INO3 and a molecular weight of 389.23 g/mol. Its IUPAC name is methyl 2-[(E)-[3-iodo-2,2-dimethyl-1-(4-methylphenyl)propylidene]amino]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[(E)-[3-iodo-2,2-dimethyl-1-(4-methylphenyl)propylidene]amino]oxyacetate
PubChem CID172930752
Molecular FormulaC15H20INO3
Molecular Weight389.23 g/mol
Exact Mass389.05
IUPAC Namemethyl 2-[(E)-[3-iodo-2,2-dimethyl-1-(4-methylphenyl)propylidene]amino]oxyacetate
SMILESCOC(=O)CO/N=C(\c1ccc(C)cc1)C(C)(C)CI
InChIInChI=1S/C15H20INO3/c1-11-5-7-12(8-6-11)14(15(2,3)10-16)17-20-9-13(18)19-4/h5-8H,9-10H2,1-4H3/b17-14+
InChIKeyWCEHZSWGFCOZQC-SAPNQHFASA-N
XLogP3.35
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(E)-[3-iodo-2,2-dimethyl-1-(4-methylphenyl)propylidene]amino]oxyacetate?
The IUPAC name of methyl 2-[(E)-[3-iodo-2,2-dimethyl-1-(4-methylphenyl)propylidene]amino]oxyacetate (CID 172930752) is methyl 2-[(E)-[3-iodo-2,2-dimethyl-1-(4-methylphenyl)propylidene]amino]oxyacetate.
What is the SMILES notation for methyl 2-[(E)-[3-iodo-2,2-dimethyl-1-(4-methylphenyl)propylidene]amino]oxyacetate?
The canonical SMILES for methyl 2-[(E)-[3-iodo-2,2-dimethyl-1-(4-methylphenyl)propylidene]amino]oxyacetate is COC(=O)CO/N=C(\c1ccc(C)cc1)C(C)(C)CI.
What is the InChIKey of methyl 2-[(E)-[3-iodo-2,2-dimethyl-1-(4-methylphenyl)propylidene]amino]oxyacetate?
The InChIKey is WCEHZSWGFCOZQC-SAPNQHFASA-N. The full InChI is InChI=1S/C15H20INO3/c1-11-5-7-12(8-6-11)14(15(2,3)10-16)17-20-9-13(18)19-4/h5-8H,9-10H2,1-4H3/b17-14+.
What are the key properties of methyl 2-[(E)-[3-iodo-2,2-dimethyl-1-(4-methylphenyl)propylidene]amino]oxyacetate?
methyl 2-[(E)-[3-iodo-2,2-dimethyl-1-(4-methylphenyl)propylidene]amino]oxyacetate has a molecular weight of 389.23 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-[3-iodo-2,2-dimethyl-1-(4-methylphenyl)propylidene]amino]oxyacetate is sourced from PubChem (CID 172930752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).