(4-hydroxyphenyl)-(2-methoxy-7-nitro-1-benzofuran-3-yl)methanone

C16H11NO6 — CID 142632691

IUPAC(4-hydroxyphenyl)-(2-methoxy-7-nitro-1-benzofuran-3-yl)methanone
SMILESCOc1oc2c([N+](=O)[O-])cccc2c1C(=O)c1ccc(O)cc1
InChIInChI=1S/C16H11NO6/c1-22-16-13(14(19)9-5-7-10(18)8-6-9)11-3-2-4-12(17(20)21)15(11)23-16/h2-8,18H,1H3
InChIKeyAUCJDVZQOGWRNE-UHFFFAOYSA-N
MW313.27 g/mol
LogP3.29
Rot. Bonds4

About (4-hydroxyphenyl)-(2-methoxy-7-nitro-1-benzofuran-3-yl)methanone

(4-hydroxyphenyl)-(2-methoxy-7-nitro-1-benzofuran-3-yl)methanone (PubChem CID 142632691) has the molecular formula C16H11NO6 and a molecular weight of 313.27 g/mol. Its IUPAC name is (4-hydroxyphenyl)-(2-methoxy-7-nitro-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Name(4-hydroxyphenyl)-(2-methoxy-7-nitro-1-benzofuran-3-yl)methanone
PubChem CID142632691
Molecular FormulaC16H11NO6
Molecular Weight313.27 g/mol
Exact Mass313.06
IUPAC Name(4-hydroxyphenyl)-(2-methoxy-7-nitro-1-benzofuran-3-yl)methanone
SMILESCOc1oc2c([N+](=O)[O-])cccc2c1C(=O)c1ccc(O)cc1
InChIInChI=1S/C16H11NO6/c1-22-16-13(14(19)9-5-7-10(18)8-6-9)11-3-2-4-12(17(20)21)15(11)23-16/h2-8,18H,1H3
InChIKeyAUCJDVZQOGWRNE-UHFFFAOYSA-N
XLogP3.29
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (4-hydroxyphenyl)-(2-methoxy-7-nitro-1-benzofuran-3-yl)methanone?
The IUPAC name of (4-hydroxyphenyl)-(2-methoxy-7-nitro-1-benzofuran-3-yl)methanone (CID 142632691) is (4-hydroxyphenyl)-(2-methoxy-7-nitro-1-benzofuran-3-yl)methanone.
What is the SMILES notation for (4-hydroxyphenyl)-(2-methoxy-7-nitro-1-benzofuran-3-yl)methanone?
The canonical SMILES for (4-hydroxyphenyl)-(2-methoxy-7-nitro-1-benzofuran-3-yl)methanone is COc1oc2c([N+](=O)[O-])cccc2c1C(=O)c1ccc(O)cc1.
What is the InChIKey of (4-hydroxyphenyl)-(2-methoxy-7-nitro-1-benzofuran-3-yl)methanone?
The InChIKey is AUCJDVZQOGWRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO6/c1-22-16-13(14(19)9-5-7-10(18)8-6-9)11-3-2-4-12(17(20)21)15(11)23-16/h2-8,18H,1H3.
What are the key properties of (4-hydroxyphenyl)-(2-methoxy-7-nitro-1-benzofuran-3-yl)methanone?
(4-hydroxyphenyl)-(2-methoxy-7-nitro-1-benzofuran-3-yl)methanone has a molecular weight of 313.27 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl)-(2-methoxy-7-nitro-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 142632691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).