ethyl 6-hydroxy-4-(2-nitrophenyl)-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate

C17H15NO7 — CID 54699084

IUPACethyl 6-hydroxy-4-(2-nitrophenyl)-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate
SMILESCCOC(=O)C1=C(O)CC2=C(C(=O)OC2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO7/c1-2-24-17(21)15-12(19)7-9-8-25-16(20)13(9)14(15)10-5-3-4-6-11(10)18(22)23/h3-6,14,19H,2,7-8H2,1H3
InChIKeyUTLQHYIAFQIALX-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.31
Rot. Bonds4

About ethyl 6-hydroxy-4-(2-nitrophenyl)-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate

ethyl 6-hydroxy-4-(2-nitrophenyl)-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate (PubChem CID 54699084) has the molecular formula C17H15NO7 and a molecular weight of 345.31 g/mol. Its IUPAC name is ethyl 6-hydroxy-4-(2-nitrophenyl)-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-hydroxy-4-(2-nitrophenyl)-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate
PubChem CID54699084
Molecular FormulaC17H15NO7
Molecular Weight345.31 g/mol
Exact Mass345.08
IUPAC Nameethyl 6-hydroxy-4-(2-nitrophenyl)-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate
SMILESCCOC(=O)C1=C(O)CC2=C(C(=O)OC2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO7/c1-2-24-17(21)15-12(19)7-9-8-25-16(20)13(9)14(15)10-5-3-4-6-11(10)18(22)23/h3-6,14,19H,2,7-8H2,1H3
InChIKeyUTLQHYIAFQIALX-UHFFFAOYSA-N
XLogP2.31
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethyl 6-hydroxy-4-(2-nitrophenyl)-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate?
The IUPAC name of ethyl 6-hydroxy-4-(2-nitrophenyl)-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate (CID 54699084) is ethyl 6-hydroxy-4-(2-nitrophenyl)-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate.
What is the SMILES notation for ethyl 6-hydroxy-4-(2-nitrophenyl)-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate?
The canonical SMILES for ethyl 6-hydroxy-4-(2-nitrophenyl)-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate is CCOC(=O)C1=C(O)CC2=C(C(=O)OC2)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 6-hydroxy-4-(2-nitrophenyl)-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate?
The InChIKey is UTLQHYIAFQIALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO7/c1-2-24-17(21)15-12(19)7-9-8-25-16(20)13(9)14(15)10-5-3-4-6-11(10)18(22)23/h3-6,14,19H,2,7-8H2,1H3.
What are the key properties of ethyl 6-hydroxy-4-(2-nitrophenyl)-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate?
ethyl 6-hydroxy-4-(2-nitrophenyl)-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate has a molecular weight of 345.31 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-hydroxy-4-(2-nitrophenyl)-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate is sourced from PubChem (CID 54699084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).