dimethyl 5-cyclohexylimino-2-phenyl-2-(trifluoromethyl)furan-3,4-dicarboxylate

C21H22F3NO5 — CID 54762647

IUPACdimethyl 5-cyclohexylimino-2-phenyl-2-(trifluoromethyl)furan-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccccc2)(C(F)(F)F)O/C1=N\C1CCCCC1
InChIInChI=1S/C21H22F3NO5/c1-28-18(26)15-16(19(27)29-2)20(21(22,23)24,13-9-5-3-6-10-13)30-17(15)25-14-11-7-4-8-12-14/h3,5-6,9-10,14H,4,7-8,11-12H2,1-2H3/b25-17-
InChIKeyBQNYGCWPRIIBNT-UQQQWYQISA-N
MW425.40 g/mol
LogP3.85
Rot. Bonds4

About dimethyl 5-cyclohexylimino-2-phenyl-2-(trifluoromethyl)furan-3,4-dicarboxylate

dimethyl 5-cyclohexylimino-2-phenyl-2-(trifluoromethyl)furan-3,4-dicarboxylate (PubChem CID 54762647) has the molecular formula C21H22F3NO5 and a molecular weight of 425.40 g/mol. Its IUPAC name is dimethyl 5-cyclohexylimino-2-phenyl-2-(trifluoromethyl)furan-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-cyclohexylimino-2-phenyl-2-(trifluoromethyl)furan-3,4-dicarboxylate
PubChem CID54762647
Molecular FormulaC21H22F3NO5
Molecular Weight425.40 g/mol
Exact Mass425.15
IUPAC Namedimethyl 5-cyclohexylimino-2-phenyl-2-(trifluoromethyl)furan-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccccc2)(C(F)(F)F)O/C1=N\C1CCCCC1
InChIInChI=1S/C21H22F3NO5/c1-28-18(26)15-16(19(27)29-2)20(21(22,23)24,13-9-5-3-6-10-13)30-17(15)25-14-11-7-4-8-12-14/h3,5-6,9-10,14H,4,7-8,11-12H2,1-2H3/b25-17-
InChIKeyBQNYGCWPRIIBNT-UQQQWYQISA-N
XLogP3.85
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 5-cyclohexylimino-2-phenyl-2-(trifluoromethyl)furan-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

tert-butyl (4R)-4-benzyl-2-(2-fluorophenyl)-5H-1,3-oxazole-4-carboxylate
CID 102573357
dimethyl (5Z)-5-[di(propan-2-yl)hydrazinylidene]-2-[4-(trifluoromethyl)phenyl]-2H-furan-3,4-dicarboxylate
CID 135001906
tert-butyl (4S)-2-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxylate
CID 135054166
tert-butyl (4R)-4-benzyl-2-(3-fluorophenyl)-5H-1,3-oxazole-4-carboxylate
CID 135054177
tert-butyl (4R)-4-benzyl-2-(4-fluorophenyl)-5H-1,3-oxazole-4-carboxylate
CID 135054964
Diethyl 4-phenyl-2,6-bis(trifluoromethyl)-2,3-dihydropyridine-3,5-dicarboxylate
CID 88705457
3-Methyl-9-(1-phenylpropan-2-yl)-4-[7-[[5-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]heptanoyl]-1-oxaspiro[4.7]dodec-3-en-2-one
CID 123255137
Ethyl 2-[2-(4-methylcyclohexyl)imino-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]acetate
CID 166163607
Ethyl 2-[4-[(3,4-difluorophenyl)methyl]-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate
CID 172141445
Ethyl 2,5-diphenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 314752
Dimethyl 5-cyclohexylimino-4'-oxospiro[furan-2,1'-naphthalene]-3,4-dicarboxylate
CID 15437614
Dimethyl 5-cyclohexylimino-2'-oxospiro[furan-2,1'-naphthalene]-3,4-dicarboxylate
CID 15437618

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-cyclohexylimino-2-phenyl-2-(trifluoromethyl)furan-3,4-dicarboxylate?
The IUPAC name of dimethyl 5-cyclohexylimino-2-phenyl-2-(trifluoromethyl)furan-3,4-dicarboxylate (CID 54762647) is dimethyl 5-cyclohexylimino-2-phenyl-2-(trifluoromethyl)furan-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-cyclohexylimino-2-phenyl-2-(trifluoromethyl)furan-3,4-dicarboxylate?
The canonical SMILES for dimethyl 5-cyclohexylimino-2-phenyl-2-(trifluoromethyl)furan-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(c2ccccc2)(C(F)(F)F)O/C1=N\C1CCCCC1.
What is the InChIKey of dimethyl 5-cyclohexylimino-2-phenyl-2-(trifluoromethyl)furan-3,4-dicarboxylate?
The InChIKey is BQNYGCWPRIIBNT-UQQQWYQISA-N. The full InChI is InChI=1S/C21H22F3NO5/c1-28-18(26)15-16(19(27)29-2)20(21(22,23)24,13-9-5-3-6-10-13)30-17(15)25-14-11-7-4-8-12-14/h3,5-6,9-10,14H,4,7-8,11-12H2,1-2H3/b25-17-.
What are the key properties of dimethyl 5-cyclohexylimino-2-phenyl-2-(trifluoromethyl)furan-3,4-dicarboxylate?
dimethyl 5-cyclohexylimino-2-phenyl-2-(trifluoromethyl)furan-3,4-dicarboxylate has a molecular weight of 425.40 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-cyclohexylimino-2-phenyl-2-(trifluoromethyl)furan-3,4-dicarboxylate is sourced from PubChem (CID 54762647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).