dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate

C19H21Br2NO5 — CID 102054414

IUPACdimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(CBr)(c2ccc(Br)cc2)O/C1=N\C(C)(C)C
InChIInChI=1S/C19H21Br2NO5/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-
InChIKeyBBUZJUVEUMKYMT-JCMHNJIXSA-N
MW503.19 g/mol
LogP3.91
Rot. Bonds4

About dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate

dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate (PubChem CID 102054414) has the molecular formula C19H21Br2NO5 and a molecular weight of 503.19 g/mol. Its IUPAC name is dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate
PubChem CID102054414
Molecular FormulaC19H21Br2NO5
Molecular Weight503.19 g/mol
Exact Mass500.98
IUPAC Namedimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(CBr)(c2ccc(Br)cc2)O/C1=N\C(C)(C)C
InChIInChI=1S/C19H21Br2NO5/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-
InChIKeyBBUZJUVEUMKYMT-JCMHNJIXSA-N
XLogP3.91
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.19
LogP ≤ 53.91
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'}

Analyze dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dimethyl 1-(4-bromophenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 134878077
(5z)-Dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-(cyclo-hexylimino)-2,5-dihydrofuran-3,4-dicarboxylate
CID 24894384
Dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate
CID 90802231
Dimethyl 5-tert-butylimino-2-cyano-2-phenylfuran-3,4-dicarboxylate
CID 101391009
(5z)-Diethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-(cyclo-hexylimino)-2,5-dihydrofuran-3,4-dicarboxylate
CID 102054413
(5z)-Diethyl 5-(t-butylimino)-2-(bromomethyl)-2-(4-bromo-phenyl)-2,5-dihydrofuran-3,4-dicarboxylate
CID 102054415
tert-butyl (4R,5S)-5-(4-bromophenyl)-5-ethyl-4H-1,3-oxazole-4-carboxylate
CID 134952290
(5E)-Dimethyl 2-bromomethyl-5-cyclohexylimino-2-phenyl-2,5-dihydrofuran-3,4-dicarboxylate
CID 139076383
ethyl (4R)-2-(4-bromophenyl)-4-[(1-methylcyclohexanecarbonyl)oxymethyl]-5H-1,3-oxazole-4-carboxylate
CID 176899131
Dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate
CID 53309232
Diethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate
CID 53309233
Dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-phenylphenyl)furan-3,4-dicarboxylate
CID 53309368

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate (CID 102054414) is dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(CBr)(c2ccc(Br)cc2)O/C1=N\C(C)(C)C.
What is the InChIKey of dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate?
The InChIKey is BBUZJUVEUMKYMT-JCMHNJIXSA-N. The full InChI is InChI=1S/C19H21Br2NO5/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)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate?
dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate has a molecular weight of 503.19 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate is sourced from PubChem (CID 102054414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).