diethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate

C16H15NO7 — CID 164671795

IUPACdiethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)oc1C(=O)OCC
InChIInChI=1S/C16H15NO7/c1-3-22-15(18)12-9-13(24-14(12)16(19)23-4-2)10-5-7-11(8-6-10)17(20)21/h5-9H,3-4H2,1-2H3
InChIKeyGPGCZDUMAPNYTG-UHFFFAOYSA-N
MW333.30 g/mol
LogP3.21
Rot. Bonds6

About diethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate

diethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate (PubChem CID 164671795) has the molecular formula C16H15NO7 and a molecular weight of 333.30 g/mol. Its IUPAC name is diethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate
PubChem CID164671795
Molecular FormulaC16H15NO7
Molecular Weight333.30 g/mol
Exact Mass333.08
IUPAC Namediethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)oc1C(=O)OCC
InChIInChI=1S/C16H15NO7/c1-3-22-15(18)12-9-13(24-14(12)16(19)23-4-2)10-5-7-11(8-6-10)17(20)21/h5-9H,3-4H2,1-2H3
InChIKeyGPGCZDUMAPNYTG-UHFFFAOYSA-N
XLogP3.21
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,5-bis(4-nitrophenyl)furan-3-carboxylate
CID 44632724
ethyl 2-(ethoxymethyl)-5-nitrobenzoate
CID 138605922
methyl 3-methoxy-5-(4-nitrophenyl)furan-2-carboxylate
CID 53253836
ethyl 4-(4-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 44542997
ethyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 949375
ethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 102360140
ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate
CID 14643807
ethyl 5,8-dibromo-3-(4-nitrophenyl)naphthalene-2-carboxylate
CID 71507880
diethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate
CID 134695151
ethyl 7-nitro-2-oxochromene-3-carboxylate
CID 3027556
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854

Frequently Asked Questions

What is the IUPAC name of diethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate?
The IUPAC name of diethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate (CID 164671795) is diethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate.
What is the SMILES notation for diethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate?
The canonical SMILES for diethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate is CCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)oc1C(=O)OCC.
What is the InChIKey of diethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate?
The InChIKey is GPGCZDUMAPNYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO7/c1-3-22-15(18)12-9-13(24-14(12)16(19)23-4-2)10-5-7-11(8-6-10)17(20)21/h5-9H,3-4H2,1-2H3.
What are the key properties of diethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate?
diethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate has a molecular weight of 333.30 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate is sourced from PubChem (CID 164671795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).