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

C23H30ClNO5 — CID 102054409

IUPACdimethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(CCl)(c2ccccc2)O/C1=N\C(C)(C)CC(C)(C)C
InChIInChI=1S/C23H30ClNO5/c1-21(2,3)13-22(4,5)25-18-16(19(26)28-6)17(20(27)29-7)23(14-24,30-18)15-11-9-8-10-12-15/h8-12H,13-14H2,1-7H3/b25-18-
InChIKeyJWCHHXCMSQZTHL-BWAHOGKJSA-N
MW435.95 g/mol
LogP4.41
Rot. Bonds6

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

dimethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate (PubChem CID 102054409) has the molecular formula C23H30ClNO5 and a molecular weight of 435.95 g/mol. Its IUPAC name is dimethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate
PubChem CID102054409
Molecular FormulaC23H30ClNO5
Molecular Weight435.95 g/mol
Exact Mass435.18
IUPAC Namedimethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(CCl)(c2ccccc2)O/C1=N\C(C)(C)CC(C)(C)C
InChIInChI=1S/C23H30ClNO5/c1-21(2,3)13-22(4,5)25-18-16(19(26)28-6)17(20(27)29-7)23(14-24,30-18)15-11-9-8-10-12-15/h8-12H,13-14H2,1-7H3/b25-18-
InChIKeyJWCHHXCMSQZTHL-BWAHOGKJSA-N
XLogP4.41
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 54.41
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate (CID 102054409) is dimethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(CCl)(c2ccccc2)O/C1=N\C(C)(C)CC(C)(C)C.
What is the InChIKey of dimethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate?
The InChIKey is JWCHHXCMSQZTHL-BWAHOGKJSA-N. The full InChI is InChI=1S/C23H30ClNO5/c1-21(2,3)13-22(4,5)25-18-16(19(26)28-6)17(20(27)29-7)23(14-24,30-18)15-11-9-8-10-12-15/h8-12H,13-14H2,1-7H3/b25-18-.
What are the key properties of dimethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate?
dimethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate has a molecular weight of 435.95 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate is sourced from PubChem (CID 102054409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).