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

C19H19ClN2O5 — CID 101391014

IUPACdimethyl 5-tert-butylimino-2-(2-chlorophenyl)-2-cyanofuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C#N)(c2ccccc2Cl)O/C1=N\C(C)(C)C
InChIInChI=1S/C19H19ClN2O5/c1-18(2,3)22-15-13(16(23)25-4)14(17(24)26-5)19(10-21,27-15)11-8-6-7-9-12(11)20/h6-9H,1-5H3/b22-15-
InChIKeyFIVNAOPFKHIWDZ-JCMHNJIXSA-N
MW390.82 g/mol
LogP2.93
Rot. Bonds3

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

dimethyl 5-tert-butylimino-2-(2-chlorophenyl)-2-cyanofuran-3,4-dicarboxylate (PubChem CID 101391014) has the molecular formula C19H19ClN2O5 and a molecular weight of 390.82 g/mol. Its IUPAC name is dimethyl 5-tert-butylimino-2-(2-chlorophenyl)-2-cyanofuran-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-tert-butylimino-2-(2-chlorophenyl)-2-cyanofuran-3,4-dicarboxylate
PubChem CID101391014
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC Namedimethyl 5-tert-butylimino-2-(2-chlorophenyl)-2-cyanofuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C#N)(c2ccccc2Cl)O/C1=N\C(C)(C)C
InChIInChI=1S/C19H19ClN2O5/c1-18(2,3)22-15-13(16(23)25-4)14(17(24)26-5)19(10-21,27-15)11-8-6-7-9-12(11)20/h6-9H,1-5H3/b22-15-
InChIKeyFIVNAOPFKHIWDZ-JCMHNJIXSA-N
XLogP2.93
TPSA97.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3,4-dicarboxylate
CID 102054410
dimethyl (3aR,9R,9aS)-1,5'-bis(tert-butylimino)-9a-cyanospiro[3aH-cyclopenta[b]chromene-9,2'-furan]-3,3'-dicarboxylate
CID 71619573
methyl 6-amino-2-(2-chlorophenyl)-2-methylbenzo[f][1,3]benzodioxole-7-carboxylate
CID 167277759
dimethyl 5'-cyclohexylimino-3-oxospiro[2-benzofuran-1,2'-furan]-3',4'-dicarboxylate
CID 11292483
dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 15566984
methyl 3-amino-1-(4-chlorophenyl)-1-cyano-4-fluoroindene-2-carboxylate
CID 3699409
methyl 2-chloro-3-(2-chlorophenyl)-3-methyloxirane-2-carboxylate
CID 103354864
methyl 3-chloro-2-cyanobenzoate
CID 55264601
dimethyl 2-acetyloxy-5-(2,6-dimethylphenyl)imino-2-methylfuran-3,4-dicarboxylate
CID 135002941
sodium;methanolate;2-methylbenzene-1,3-diamine;methyl 2,3,4,5-tetrachloro-6-cyanobenzoate
CID 23674310
methyl 5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxole-4-carboxylate
CID 141385264
methyl (3R)-6'-amino-1-[(2-chlorophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 1394756

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-tert-butylimino-2-(2-chlorophenyl)-2-cyanofuran-3,4-dicarboxylate?
The IUPAC name of dimethyl 5-tert-butylimino-2-(2-chlorophenyl)-2-cyanofuran-3,4-dicarboxylate (CID 101391014) is dimethyl 5-tert-butylimino-2-(2-chlorophenyl)-2-cyanofuran-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-tert-butylimino-2-(2-chlorophenyl)-2-cyanofuran-3,4-dicarboxylate?
The canonical SMILES for dimethyl 5-tert-butylimino-2-(2-chlorophenyl)-2-cyanofuran-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(C#N)(c2ccccc2Cl)O/C1=N\C(C)(C)C.
What is the InChIKey of dimethyl 5-tert-butylimino-2-(2-chlorophenyl)-2-cyanofuran-3,4-dicarboxylate?
The InChIKey is FIVNAOPFKHIWDZ-JCMHNJIXSA-N. The full InChI is InChI=1S/C19H19ClN2O5/c1-18(2,3)22-15-13(16(23)25-4)14(17(24)26-5)19(10-21,27-15)11-8-6-7-9-12(11)20/h6-9H,1-5H3/b22-15-.
What are the key properties of dimethyl 5-tert-butylimino-2-(2-chlorophenyl)-2-cyanofuran-3,4-dicarboxylate?
dimethyl 5-tert-butylimino-2-(2-chlorophenyl)-2-cyanofuran-3,4-dicarboxylate has a molecular weight of 390.82 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-tert-butylimino-2-(2-chlorophenyl)-2-cyanofuran-3,4-dicarboxylate is sourced from PubChem (CID 101391014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).