diethyl 2-(bromomethyl)-2-(4-chlorophenyl)-5-oxofuran-3,4-dicarboxylate

C17H16BrClO6 — CID 53309952

IUPACdiethyl 2-(bromomethyl)-2-(4-chlorophenyl)-5-oxofuran-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(CBr)(c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C17H16BrClO6/c1-3-23-14(20)12-13(16(22)24-4-2)17(9-18,25-15(12)21)10-5-7-11(19)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeySMOZQNZTWNBXSE-UHFFFAOYSA-N
MW431.67 g/mol
LogP2.91
Rot. Bonds6

About diethyl 2-(bromomethyl)-2-(4-chlorophenyl)-5-oxofuran-3,4-dicarboxylate

diethyl 2-(bromomethyl)-2-(4-chlorophenyl)-5-oxofuran-3,4-dicarboxylate (PubChem CID 53309952) has the molecular formula C17H16BrClO6 and a molecular weight of 431.67 g/mol. Its IUPAC name is diethyl 2-(bromomethyl)-2-(4-chlorophenyl)-5-oxofuran-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(bromomethyl)-2-(4-chlorophenyl)-5-oxofuran-3,4-dicarboxylate
PubChem CID53309952
Molecular FormulaC17H16BrClO6
Molecular Weight431.67 g/mol
Exact Mass429.98
IUPAC Namediethyl 2-(bromomethyl)-2-(4-chlorophenyl)-5-oxofuran-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(CBr)(c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C17H16BrClO6/c1-3-23-14(20)12-13(16(22)24-4-2)17(9-18,25-15(12)21)10-5-7-11(19)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeySMOZQNZTWNBXSE-UHFFFAOYSA-N
XLogP2.91
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.67
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3,4-dicarboxylate
CID 102054410
ethyl 3-[[2,2-bis(4-chlorophenyl)-4-ethoxycarbonyl-5-methyl-3H-furan-3-yl]methyl]-2,2-bis(4-chlorophenyl)-5-methyl-3H-furan-4-carboxylate
CID 14912358
ethyl (2S,6S,8R,12S)-4,10-bis(4-chlorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 95241309
ethyl (6S,8R,12S)-4,10-bis(4-chlorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 162996596
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
ethyl 5-[(4-chlorophenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135516968
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291
ethyl 2-[3-(4-chlorophenyl)oxetan-3-yl]acetate
CID 46204178
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
ethyl 5-(4-chlorophenyl)-1-benzoxepine-2-carboxylate
CID 177440530
ethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 678065
ethyl 4-(4-chlorophenyl)-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate
CID 10902885

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(bromomethyl)-2-(4-chlorophenyl)-5-oxofuran-3,4-dicarboxylate?
The IUPAC name of diethyl 2-(bromomethyl)-2-(4-chlorophenyl)-5-oxofuran-3,4-dicarboxylate (CID 53309952) is diethyl 2-(bromomethyl)-2-(4-chlorophenyl)-5-oxofuran-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-(bromomethyl)-2-(4-chlorophenyl)-5-oxofuran-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-(bromomethyl)-2-(4-chlorophenyl)-5-oxofuran-3,4-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C(CBr)(c2ccc(Cl)cc2)OC1=O.
What is the InChIKey of diethyl 2-(bromomethyl)-2-(4-chlorophenyl)-5-oxofuran-3,4-dicarboxylate?
The InChIKey is SMOZQNZTWNBXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO6/c1-3-23-14(20)12-13(16(22)24-4-2)17(9-18,25-15(12)21)10-5-7-11(19)8-6-10/h5-8H,3-4,9H2,1-2H3.
What are the key properties of diethyl 2-(bromomethyl)-2-(4-chlorophenyl)-5-oxofuran-3,4-dicarboxylate?
diethyl 2-(bromomethyl)-2-(4-chlorophenyl)-5-oxofuran-3,4-dicarboxylate has a molecular weight of 431.67 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(bromomethyl)-2-(4-chlorophenyl)-5-oxofuran-3,4-dicarboxylate is sourced from PubChem (CID 53309952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).