2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl 4-nitrobenzoate

C19H15NO7 — CID 71770775

IUPAC2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl 4-nitrobenzoate
SMILESO=C1OCC(OCCOC(=O)c2ccc([N+](=O)[O-])cc2)=C1c1ccccc1
InChIInChI=1S/C19H15NO7/c21-18(14-6-8-15(9-7-14)20(23)24)26-11-10-25-16-12-27-19(22)17(16)13-4-2-1-3-5-13/h1-9H,10-12H2
InChIKeyPUSCYPMPCYLORP-UHFFFAOYSA-N
MW369.33 g/mol
LogP2.74
Rot. Bonds7

About 2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl 4-nitrobenzoate

2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl 4-nitrobenzoate (PubChem CID 71770775) has the molecular formula C19H15NO7 and a molecular weight of 369.33 g/mol. Its IUPAC name is 2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl 4-nitrobenzoate
PubChem CID71770775
Molecular FormulaC19H15NO7
Molecular Weight369.33 g/mol
Exact Mass369.08
IUPAC Name2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl 4-nitrobenzoate
SMILESO=C1OCC(OCCOC(=O)c2ccc([N+](=O)[O-])cc2)=C1c1ccccc1
InChIInChI=1S/C19H15NO7/c21-18(14-6-8-15(9-7-14)20(23)24)26-11-10-25-16-12-27-19(22)17(16)13-4-2-1-3-5-13/h1-9H,10-12H2
InChIKeyPUSCYPMPCYLORP-UHFFFAOYSA-N
XLogP2.74
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl 4-nitrobenzoate?
The IUPAC name of 2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl 4-nitrobenzoate (CID 71770775) is 2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl 4-nitrobenzoate.
What is the SMILES notation for 2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl 4-nitrobenzoate?
The canonical SMILES for 2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl 4-nitrobenzoate is O=C1OCC(OCCOC(=O)c2ccc([N+](=O)[O-])cc2)=C1c1ccccc1.
What is the InChIKey of 2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl 4-nitrobenzoate?
The InChIKey is PUSCYPMPCYLORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO7/c21-18(14-6-8-15(9-7-14)20(23)24)26-11-10-25-16-12-27-19(22)17(16)13-4-2-1-3-5-13/h1-9H,10-12H2.
What are the key properties of 2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl 4-nitrobenzoate?
2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl 4-nitrobenzoate has a molecular weight of 369.33 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl 4-nitrobenzoate is sourced from PubChem (CID 71770775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).