methyl 3-[(3,4-dichlorophenyl)methoxyimino]-2-(dimethylaminomethylidene)butanoate

C15H18Cl2N2O3 — CID 54090550

IUPACmethyl 3-[(3,4-dichlorophenyl)methoxyimino]-2-(dimethylaminomethylidene)butanoate
SMILESCOC(=O)C(=CN(C)C)C(C)=NOCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H18Cl2N2O3/c1-10(12(8-19(2)3)15(20)21-4)18-22-9-11-5-6-13(16)14(17)7-11/h5-8H,9H2,1-4H3
InChIKeyMTNRAFXXAOQXBS-UHFFFAOYSA-N
MW345.23 g/mol
LogP3.50
Rot. Bonds6

About methyl 3-[(3,4-dichlorophenyl)methoxyimino]-2-(dimethylaminomethylidene)butanoate

methyl 3-[(3,4-dichlorophenyl)methoxyimino]-2-(dimethylaminomethylidene)butanoate (PubChem CID 54090550) has the molecular formula C15H18Cl2N2O3 and a molecular weight of 345.23 g/mol. Its IUPAC name is methyl 3-[(3,4-dichlorophenyl)methoxyimino]-2-(dimethylaminomethylidene)butanoate.

Molecular Properties

Compound Namemethyl 3-[(3,4-dichlorophenyl)methoxyimino]-2-(dimethylaminomethylidene)butanoate
PubChem CID54090550
Molecular FormulaC15H18Cl2N2O3
Molecular Weight345.23 g/mol
Exact Mass344.07
IUPAC Namemethyl 3-[(3,4-dichlorophenyl)methoxyimino]-2-(dimethylaminomethylidene)butanoate
SMILESCOC(=O)C(=CN(C)C)C(C)=NOCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H18Cl2N2O3/c1-10(12(8-19(2)3)15(20)21-4)18-22-9-11-5-6-13(16)14(17)7-11/h5-8H,9H2,1-4H3
InChIKeyMTNRAFXXAOQXBS-UHFFFAOYSA-N
XLogP3.50
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 53.50
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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Related Compounds

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2-acetamido-N-[(3,4-dichlorophenyl)methyl]-N,3-dimethylbutanamide
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CID 91684816
2-(3,4-dichlorophenyl)-N,N-dimethylacetamide
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methyl 4-amino-3-[(3,4-dichlorophenyl)methoxy]benzoate
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CID 115495361

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,4-dichlorophenyl)methoxyimino]-2-(dimethylaminomethylidene)butanoate?
The IUPAC name of methyl 3-[(3,4-dichlorophenyl)methoxyimino]-2-(dimethylaminomethylidene)butanoate (CID 54090550) is methyl 3-[(3,4-dichlorophenyl)methoxyimino]-2-(dimethylaminomethylidene)butanoate.
What is the SMILES notation for methyl 3-[(3,4-dichlorophenyl)methoxyimino]-2-(dimethylaminomethylidene)butanoate?
The canonical SMILES for methyl 3-[(3,4-dichlorophenyl)methoxyimino]-2-(dimethylaminomethylidene)butanoate is COC(=O)C(=CN(C)C)C(C)=NOCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 3-[(3,4-dichlorophenyl)methoxyimino]-2-(dimethylaminomethylidene)butanoate?
The InChIKey is MTNRAFXXAOQXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O3/c1-10(12(8-19(2)3)15(20)21-4)18-22-9-11-5-6-13(16)14(17)7-11/h5-8H,9H2,1-4H3.
What are the key properties of methyl 3-[(3,4-dichlorophenyl)methoxyimino]-2-(dimethylaminomethylidene)butanoate?
methyl 3-[(3,4-dichlorophenyl)methoxyimino]-2-(dimethylaminomethylidene)butanoate has a molecular weight of 345.23 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,4-dichlorophenyl)methoxyimino]-2-(dimethylaminomethylidene)butanoate is sourced from PubChem (CID 54090550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).