diethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate

C25H34ClNO5 — CID 102054412

IUPACdiethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(CCl)(c2ccccc2)O/C1=N\C(C)(C)CC(C)(C)C
InChIInChI=1S/C25H34ClNO5/c1-8-30-21(28)18-19(22(29)31-9-2)25(16-26,17-13-11-10-12-14-17)32-20(18)27-24(6,7)15-23(3,4)5/h10-14H,8-9,15-16H2,1-7H3/b27-20-
InChIKeyJJPDQKOZNKCUNH-OOAXWGSJSA-N
MW464.00 g/mol
LogP5.19
Rot. Bonds8

About diethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate

diethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate (PubChem CID 102054412) has the molecular formula C25H34ClNO5 and a molecular weight of 464.00 g/mol. Its IUPAC name is diethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate
PubChem CID102054412
Molecular FormulaC25H34ClNO5
Molecular Weight464.00 g/mol
Exact Mass463.21
IUPAC Namediethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(CCl)(c2ccccc2)O/C1=N\C(C)(C)CC(C)(C)C
InChIInChI=1S/C25H34ClNO5/c1-8-30-21(28)18-19(22(29)31-9-2)25(16-26,17-13-11-10-12-14-17)32-20(18)27-24(6,7)15-23(3,4)5/h10-14H,8-9,15-16H2,1-7H3/b27-20-
InChIKeyJJPDQKOZNKCUNH-OOAXWGSJSA-N
XLogP5.19
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.00
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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
Methyl 5-(tert-butylimino)-2-(chloromethyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate
CID 139215254
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
Diethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate
CID 53309371
Dimethyl 2-diethoxyphosphoryl-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate
CID 56950359

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate?
The IUPAC name of diethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate (CID 102054412) is diethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C(CCl)(c2ccccc2)O/C1=N\C(C)(C)CC(C)(C)C.
What is the InChIKey of diethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate?
The InChIKey is JJPDQKOZNKCUNH-OOAXWGSJSA-N. The full InChI is InChI=1S/C25H34ClNO5/c1-8-30-21(28)18-19(22(29)31-9-2)25(16-26,17-13-11-10-12-14-17)32-20(18)27-24(6,7)15-23(3,4)5/h10-14H,8-9,15-16H2,1-7H3/b27-20-.
What are the key properties of diethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate?
diethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate has a molecular weight of 464.00 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate is sourced from PubChem (CID 102054412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).