dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate

C19H21BrClNO5 — CID 53309370

IUPACdimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(CBr)(c2ccc(Cl)cc2)O/C1=N\C(C)(C)C
InChIInChI=1S/C19H21BrClNO5/c1-18(2,3)22-15-13(16(23)25-4)14(17(24)26-5)19(10-20,27-15)11-6-8-12(21)9-7-11/h6-9H,10H2,1-5H3/b22-15-
InChIKeyORGABRMXOMPXMB-JCMHNJIXSA-N
MW458.74 g/mol
LogP3.80
Rot. Bonds4

About dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate

dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate (PubChem CID 53309370) has the molecular formula C19H21BrClNO5 and a molecular weight of 458.74 g/mol. Its IUPAC name is dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate
PubChem CID53309370
Molecular FormulaC19H21BrClNO5
Molecular Weight458.74 g/mol
Exact Mass457.03
IUPAC Namedimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(CBr)(c2ccc(Cl)cc2)O/C1=N\C(C)(C)C
InChIInChI=1S/C19H21BrClNO5/c1-18(2,3)22-15-13(16(23)25-4)14(17(24)26-5)19(10-20,27-15)11-6-8-12(21)9-7-11/h6-9H,10H2,1-5H3/b22-15-
InChIKeyORGABRMXOMPXMB-JCMHNJIXSA-N
XLogP3.80
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.74
LogP ≤ 53.80
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-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate (CID 53309370) is dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(CBr)(c2ccc(Cl)cc2)O/C1=N\C(C)(C)C.
What is the InChIKey of dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate?
The InChIKey is ORGABRMXOMPXMB-JCMHNJIXSA-N. The full InChI is InChI=1S/C19H21BrClNO5/c1-18(2,3)22-15-13(16(23)25-4)14(17(24)26-5)19(10-20,27-15)11-6-8-12(21)9-7-11/h6-9H,10H2,1-5H3/b22-15-.
What are the key properties of dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate?
dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate has a molecular weight of 458.74 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate is sourced from PubChem (CID 53309370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).