2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]ethyl (4E)-4-(3,4-dichlorophenyl)-4-methoxyiminobutanoate

C17H17Cl2NO7 — CID 143930178

IUPAC2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]ethyl (4E)-4-(3,4-dichlorophenyl)-4-methoxyiminobutanoate
SMILESCO/N=C(\CCC(=O)OCC[C@H]1OC(=O)C(O)=C1O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H17Cl2NO7/c1-25-20-12(9-2-3-10(18)11(19)8-9)4-5-14(21)26-7-6-13-15(22)16(23)17(24)27-13/h2-3,8,13,22-23H,4-7H2,1H3/b20-12+/t13-/m1/s1
InChIKeyDFXIISVDJJFXRF-HMHKGCENSA-N
MW418.23 g/mol
LogP3.31
Rot. Bonds8

About 2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]ethyl (4E)-4-(3,4-dichlorophenyl)-4-methoxyiminobutanoate

2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]ethyl (4E)-4-(3,4-dichlorophenyl)-4-methoxyiminobutanoate (PubChem CID 143930178) has the molecular formula C17H17Cl2NO7 and a molecular weight of 418.23 g/mol. Its IUPAC name is 2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]ethyl (4E)-4-(3,4-dichlorophenyl)-4-methoxyiminobutanoate.

Molecular Properties

Compound Name2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]ethyl (4E)-4-(3,4-dichlorophenyl)-4-methoxyiminobutanoate
PubChem CID143930178
Molecular FormulaC17H17Cl2NO7
Molecular Weight418.23 g/mol
Exact Mass417.04
IUPAC Name2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]ethyl (4E)-4-(3,4-dichlorophenyl)-4-methoxyiminobutanoate
SMILESCO/N=C(\CCC(=O)OCC[C@H]1OC(=O)C(O)=C1O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H17Cl2NO7/c1-25-20-12(9-2-3-10(18)11(19)8-9)4-5-14(21)26-7-6-13-15(22)16(23)17(24)27-13/h2-3,8,13,22-23H,4-7H2,1H3/b20-12+/t13-/m1/s1
InChIKeyDFXIISVDJJFXRF-HMHKGCENSA-N
XLogP3.31
TPSA114.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.23
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]ethyl (4E)-4-(3,4-dichlorophenyl)-4-methoxyiminobutanoate?
The IUPAC name of 2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]ethyl (4E)-4-(3,4-dichlorophenyl)-4-methoxyiminobutanoate (CID 143930178) is 2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]ethyl (4E)-4-(3,4-dichlorophenyl)-4-methoxyiminobutanoate.
What is the SMILES notation for 2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]ethyl (4E)-4-(3,4-dichlorophenyl)-4-methoxyiminobutanoate?
The canonical SMILES for 2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]ethyl (4E)-4-(3,4-dichlorophenyl)-4-methoxyiminobutanoate is CO/N=C(\CCC(=O)OCC[C@H]1OC(=O)C(O)=C1O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]ethyl (4E)-4-(3,4-dichlorophenyl)-4-methoxyiminobutanoate?
The InChIKey is DFXIISVDJJFXRF-HMHKGCENSA-N. The full InChI is InChI=1S/C17H17Cl2NO7/c1-25-20-12(9-2-3-10(18)11(19)8-9)4-5-14(21)26-7-6-13-15(22)16(23)17(24)27-13/h2-3,8,13,22-23H,4-7H2,1H3/b20-12+/t13-/m1/s1.
What are the key properties of 2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]ethyl (4E)-4-(3,4-dichlorophenyl)-4-methoxyiminobutanoate?
2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]ethyl (4E)-4-(3,4-dichlorophenyl)-4-methoxyiminobutanoate has a molecular weight of 418.23 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]ethyl (4E)-4-(3,4-dichlorophenyl)-4-methoxyiminobutanoate is sourced from PubChem (CID 143930178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).