3-O,4-O-diethyl 2-O-methyl 5-tert-butylimino-2-phenylfuran-2,3,4-tricarboxylate

C22H27NO7 — CID 102210721

IUPAC3-O,4-O-diethyl 2-O-methyl 5-tert-butylimino-2-phenylfuran-2,3,4-tricarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(C(=O)OC)(c2ccccc2)O/C1=N\C(C)(C)C
InChIInChI=1S/C22H27NO7/c1-7-28-18(24)15-16(19(25)29-8-2)22(20(26)27-6,14-12-10-9-11-13-14)30-17(15)23-21(3,4)5/h9-13H,7-8H2,1-6H3/b23-17-
InChIKeyGWLVWOBDEYUPQX-QJOMJCCJSA-N
MW417.46 g/mol
LogP2.70
Rot. Bonds6

About 3-O,4-O-diethyl 2-O-methyl 5-tert-butylimino-2-phenylfuran-2,3,4-tricarboxylate

3-O,4-O-diethyl 2-O-methyl 5-tert-butylimino-2-phenylfuran-2,3,4-tricarboxylate (PubChem CID 102210721) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-O,4-O-diethyl 2-O-methyl 5-tert-butylimino-2-phenylfuran-2,3,4-tricarboxylate.

Molecular Properties

Compound Name3-O,4-O-diethyl 2-O-methyl 5-tert-butylimino-2-phenylfuran-2,3,4-tricarboxylate
PubChem CID102210721
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Name3-O,4-O-diethyl 2-O-methyl 5-tert-butylimino-2-phenylfuran-2,3,4-tricarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(C(=O)OC)(c2ccccc2)O/C1=N\C(C)(C)C
InChIInChI=1S/C22H27NO7/c1-7-28-18(24)15-16(19(25)29-8-2)22(20(26)27-6,14-12-10-9-11-13-14)30-17(15)23-21(3,4)5/h9-13H,7-8H2,1-6H3/b23-17-
InChIKeyGWLVWOBDEYUPQX-QJOMJCCJSA-N
XLogP2.70
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tetramethyl 5-phenyl-2,2,3,4(5H)-furantetracarboxylate
CID 12820172
Dimethyl 5-cyclohexylimino-2'-oxospiro[furan-2,1'-naphthalene]-3,4-dicarboxylate
CID 15437618
Dimethyl 5-tert-butylimino-2-cyano-2-phenylfuran-3,4-dicarboxylate
CID 101391009
[(1S)-1-[(5R)-5-methyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]hexyl] acetate
CID 101562438
[(1S)-1-[(5R)-5-methyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]decyl] acetate
CID 135006195
[(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]hexyl] acetate
CID 135006199
[(1S)-1-[(5R)-4-oxo-2-phenyl-5-propan-2-yl-1,3-oxazol-5-yl]hexyl] acetate
CID 135006200
4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-(3-methylidene-5-phenylmethoxypentyl)butanedioate
CID 146165809
Dimethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3,4-dicarboxylate
CID 49831381
Diethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3,4-dicarboxylate
CID 102054410
2-[2-(2-Methylprop-2-enoyloxy)ethoxy]-2-phenylbutanedioic acid
CID 66824267
ethyl 4-methoxy-4-phenyl-3-(5-phenylpentoxy)-5H-1,2-oxazole-5-carboxylate
CID 67599635

Frequently Asked Questions

What is the IUPAC name of 3-O,4-O-diethyl 2-O-methyl 5-tert-butylimino-2-phenylfuran-2,3,4-tricarboxylate?
The IUPAC name of 3-O,4-O-diethyl 2-O-methyl 5-tert-butylimino-2-phenylfuran-2,3,4-tricarboxylate (CID 102210721) is 3-O,4-O-diethyl 2-O-methyl 5-tert-butylimino-2-phenylfuran-2,3,4-tricarboxylate.
What is the SMILES notation for 3-O,4-O-diethyl 2-O-methyl 5-tert-butylimino-2-phenylfuran-2,3,4-tricarboxylate?
The canonical SMILES for 3-O,4-O-diethyl 2-O-methyl 5-tert-butylimino-2-phenylfuran-2,3,4-tricarboxylate is CCOC(=O)C1=C(C(=O)OCC)C(C(=O)OC)(c2ccccc2)O/C1=N\C(C)(C)C.
What is the InChIKey of 3-O,4-O-diethyl 2-O-methyl 5-tert-butylimino-2-phenylfuran-2,3,4-tricarboxylate?
The InChIKey is GWLVWOBDEYUPQX-QJOMJCCJSA-N. The full InChI is InChI=1S/C22H27NO7/c1-7-28-18(24)15-16(19(25)29-8-2)22(20(26)27-6,14-12-10-9-11-13-14)30-17(15)23-21(3,4)5/h9-13H,7-8H2,1-6H3/b23-17-.
What are the key properties of 3-O,4-O-diethyl 2-O-methyl 5-tert-butylimino-2-phenylfuran-2,3,4-tricarboxylate?
3-O,4-O-diethyl 2-O-methyl 5-tert-butylimino-2-phenylfuran-2,3,4-tricarboxylate has a molecular weight of 417.46 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,4-O-diethyl 2-O-methyl 5-tert-butylimino-2-phenylfuran-2,3,4-tricarboxylate is sourced from PubChem (CID 102210721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).