methyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate

C17H19Cl2NO3 — CID 139215245

IUPACmethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate
SMILESCOC(=O)C1=C/C(=N\C(C)(C)C)OC1(c1ccccc1)C(Cl)Cl
InChIInChI=1S/C17H19Cl2NO3/c1-16(2,3)20-13-10-12(14(21)22-4)17(23-13,15(18)19)11-8-6-5-7-9-11/h5-10,15H,1-4H3/b20-13+
InChIKeyIGVXOLVRKMQKBF-DEDYPNTBSA-N
MW356.25 g/mol
LogP4.01
Rot. Bonds3

About methyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate

methyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate (PubChem CID 139215245) has the molecular formula C17H19Cl2NO3 and a molecular weight of 356.25 g/mol. Its IUPAC name is methyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate
PubChem CID139215245
Molecular FormulaC17H19Cl2NO3
Molecular Weight356.25 g/mol
Exact Mass355.07
IUPAC Namemethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate
SMILESCOC(=O)C1=C/C(=N\C(C)(C)C)OC1(c1ccccc1)C(Cl)Cl
InChIInChI=1S/C17H19Cl2NO3/c1-16(2,3)20-13-10-12(14(21)22-4)17(23-13,15(18)19)11-8-6-5-7-9-11/h5-10,15H,1-4H3/b20-13+
InChIKeyIGVXOLVRKMQKBF-DEDYPNTBSA-N
XLogP4.01
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 54.01
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate?
The IUPAC name of methyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate (CID 139215245) is methyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate?
The canonical SMILES for methyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate is COC(=O)C1=C/C(=N\C(C)(C)C)OC1(c1ccccc1)C(Cl)Cl.
What is the InChIKey of methyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate?
The InChIKey is IGVXOLVRKMQKBF-DEDYPNTBSA-N. The full InChI is InChI=1S/C17H19Cl2NO3/c1-16(2,3)20-13-10-12(14(21)22-4)17(23-13,15(18)19)11-8-6-5-7-9-11/h5-10,15H,1-4H3/b20-13+.
What are the key properties of methyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate?
methyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate has a molecular weight of 356.25 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate is sourced from PubChem (CID 139215245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).