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

C17H20ClNO3 — CID 139215254

IUPACmethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3-carboxylate
SMILESCOC(=O)C1=C/C(=N\C(C)(C)C)OC1(CCl)c1ccccc1
InChIInChI=1S/C17H20ClNO3/c1-16(2,3)19-14-10-13(15(20)21-4)17(11-18,22-14)12-8-6-5-7-9-12/h5-10H,11H2,1-4H3/b19-14+
InChIKeyZVWDXHBMORHUCS-XMHGGMMESA-N
MW321.80 g/mol
LogP3.45
Rot. Bonds3

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

methyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3-carboxylate (PubChem CID 139215254) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is methyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3-carboxylate
PubChem CID139215254
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Namemethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3-carboxylate
SMILESCOC(=O)C1=C/C(=N\C(C)(C)C)OC1(CCl)c1ccccc1
InChIInChI=1S/C17H20ClNO3/c1-16(2,3)19-14-10-13(15(20)21-4)17(11-18,22-14)12-8-6-5-7-9-12/h5-10H,11H2,1-4H3/b19-14+
InChIKeyZVWDXHBMORHUCS-XMHGGMMESA-N
XLogP3.45
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.45
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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Related Compounds

Diethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate
CID 102054412
Dimethyl 5-tert-butylimino-2-cyano-2-phenylfuran-3,4-dicarboxylate
CID 101391009
Methyl 5-(tert-butylimino)-2-(dichloromethyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate
CID 139215245
Ethyl 5-(tert-butylimino)-2-(dichloromethyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate
CID 139215246
Ethyl 5-(tert-butylimino)-2-(chloromethyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate
CID 139215248
Dimethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3,4-dicarboxylate
CID 49831381
Dimethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate
CID 102054408
Dimethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate
CID 102054409
Diethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3,4-dicarboxylate
CID 102054410
Diethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate
CID 102054411
Dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate
CID 53309370
Diethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3,4-dicarboxylate
CID 59051502

Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3-carboxylate?
The IUPAC name of methyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3-carboxylate (CID 139215254) is methyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3-carboxylate?
The canonical SMILES for methyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3-carboxylate is COC(=O)C1=C/C(=N\C(C)(C)C)OC1(CCl)c1ccccc1.
What is the InChIKey of methyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3-carboxylate?
The InChIKey is ZVWDXHBMORHUCS-XMHGGMMESA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-16(2,3)19-14-10-13(15(20)21-4)17(11-18,22-14)12-8-6-5-7-9-12/h5-10H,11H2,1-4H3/b19-14+.
What are the key properties of methyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3-carboxylate?
methyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3-carboxylate has a molecular weight of 321.80 g/mol, XLogP of 3.45, 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-(chloromethyl)-2-phenylfuran-3-carboxylate is sourced from PubChem (CID 139215254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).