dimethyl 2-benzoyl-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate

C27H27NO6 — CID 101272693

IUPACdimethyl 2-benzoyl-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)c2ccccc2)(c2ccccc2)O/C1=N\C1CCCCC1
InChIInChI=1S/C27H27NO6/c1-32-25(30)21-22(26(31)33-2)27(19-14-8-4-9-15-19,23(29)18-12-6-3-7-13-18)34-24(21)28-20-16-10-5-11-17-20/h3-4,6-9,12-15,20H,5,10-11,16-17H2,1-2H3/b28-24-
InChIKeyTZNBHFZYKVWORN-COOPMVRXSA-N
MW461.51 g/mol
LogP4.17
Rot. Bonds6

About dimethyl 2-benzoyl-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate

dimethyl 2-benzoyl-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate (PubChem CID 101272693) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is dimethyl 2-benzoyl-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-benzoyl-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate
PubChem CID101272693
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Namedimethyl 2-benzoyl-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)c2ccccc2)(c2ccccc2)O/C1=N\C1CCCCC1
InChIInChI=1S/C27H27NO6/c1-32-25(30)21-22(26(31)33-2)27(19-14-8-4-9-15-19,23(29)18-12-6-3-7-13-18)34-24(21)28-20-16-10-5-11-17-20/h3-4,6-9,12-15,20H,5,10-11,16-17H2,1-2H3/b28-24-
InChIKeyTZNBHFZYKVWORN-COOPMVRXSA-N
XLogP4.17
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.17
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

[(2R,3S)-2-[(4S,5R)-2-benzoyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 56670185
Dimethyl 5'-cyclohexylimino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate
CID 11407850
Dimethyl 6,7-bis(cyclohexylimino)-3-oxo-1,2-diphenyl-5-oxaspiro[3.5]nona-1,8-diene-8,9-dicarboxylate
CID 12179982
Dimethyl 6,7-bis(cyclohexylimino)-1,2-bis(4-methylphenyl)-3-oxo-5-oxaspiro[3.5]nona-1,8-diene-8,9-dicarboxylate
CID 12179983
Dimethyl 5-cyclohexylimino-4'-oxospiro[furan-2,1'-naphthalene]-3,4-dicarboxylate
CID 15437614
Dimethyl 5'-cyclohexylimino-10-oxospiro[anthracene-9,2'-furan]-3',4'-dicarboxylate
CID 15437615
Dimethyl 5-cyclohexylimino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate
CID 15437617
Dimethyl 5-cyclohexylimino-2'-oxospiro[furan-2,1'-naphthalene]-3,4-dicarboxylate
CID 15437618
Dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate
CID 90802231
Ethyl 3,4-dibenzoyl-2-bromomethyl-5-cyclohexylimino-2,5-dihydro-furan-2-carboxylate
CID 129732797
Ethyl 3,4-dibenzoyl-2-bromomethyl-5-benzylimino-2,5-dihydro-furan-2-carboxylate
CID 129732826
dimethyl 5-cyclohexylimino-2-phenyl-2H-furan-3,4-dicarboxylate
CID 134873038

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-benzoyl-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-benzoyl-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate (CID 101272693) is dimethyl 2-benzoyl-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-benzoyl-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-benzoyl-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(C(=O)c2ccccc2)(c2ccccc2)O/C1=N\C1CCCCC1.
What is the InChIKey of dimethyl 2-benzoyl-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate?
The InChIKey is TZNBHFZYKVWORN-COOPMVRXSA-N. The full InChI is InChI=1S/C27H27NO6/c1-32-25(30)21-22(26(31)33-2)27(19-14-8-4-9-15-19,23(29)18-12-6-3-7-13-18)34-24(21)28-20-16-10-5-11-17-20/h3-4,6-9,12-15,20H,5,10-11,16-17H2,1-2H3/b28-24-.
What are the key properties of dimethyl 2-benzoyl-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate?
dimethyl 2-benzoyl-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate has a molecular weight of 461.51 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-benzoyl-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate is sourced from PubChem (CID 101272693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).