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

C18H22ClNO3 — CID 139215248

IUPACethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3-carboxylate
SMILESCCOC(=O)C1=C/C(=N\C(C)(C)C)OC1(CCl)c1ccccc1
InChIInChI=1S/C18H22ClNO3/c1-5-22-16(21)14-11-15(20-17(2,3)4)23-18(14,12-19)13-9-7-6-8-10-13/h6-11H,5,12H2,1-4H3/b20-15+
InChIKeyKKHYTCWXHKARHU-HMMYKYKNSA-N
MW335.83 g/mol
LogP3.84
Rot. Bonds4

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

ethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3-carboxylate (PubChem CID 139215248) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is ethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3-carboxylate
PubChem CID139215248
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Nameethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3-carboxylate
SMILESCCOC(=O)C1=C/C(=N\C(C)(C)C)OC1(CCl)c1ccccc1
InChIInChI=1S/C18H22ClNO3/c1-5-22-16(21)14-11-15(20-17(2,3)4)23-18(14,12-19)13-9-7-6-8-10-13/h6-11H,5,12H2,1-4H3/b20-15+
InChIKeyKKHYTCWXHKARHU-HMMYKYKNSA-N
XLogP3.84
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.84
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
Methyl 5-(tert-butylimino)-2-(chloromethyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate
CID 139215254
Ethyl 4-(5-chloropentyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate
CID 10591975
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 5-[2-(chloromethyl)phenyl]-2-methyl-5H-1,3-oxazole-4,4-dicarboxylate
CID 15366787

Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3-carboxylate?
The IUPAC name of ethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3-carboxylate (CID 139215248) is ethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3-carboxylate.
What is the SMILES notation for ethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3-carboxylate?
The canonical SMILES for ethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3-carboxylate is CCOC(=O)C1=C/C(=N\C(C)(C)C)OC1(CCl)c1ccccc1.
What is the InChIKey of ethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3-carboxylate?
The InChIKey is KKHYTCWXHKARHU-HMMYKYKNSA-N. The full InChI is InChI=1S/C18H22ClNO3/c1-5-22-16(21)14-11-15(20-17(2,3)4)23-18(14,12-19)13-9-7-6-8-10-13/h6-11H,5,12H2,1-4H3/b20-15+.
What are the key properties of ethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3-carboxylate?
ethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3-carboxylate has a molecular weight of 335.83 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3-carboxylate is sourced from PubChem (CID 139215248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).