(4-methoxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone

C16H11NO5 — CID 2728228

IUPAC(4-methoxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone
SMILESCOc1ccc(C(=O)c2cc3cc([N+](=O)[O-])ccc3o2)cc1
InChIInChI=1S/C16H11NO5/c1-21-13-5-2-10(3-6-13)16(18)15-9-11-8-12(17(19)20)4-7-14(11)22-15/h2-9H,1H3
InChIKeyUQDLVLWKYNAGIF-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.58
Rot. Bonds4

About (4-methoxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone

(4-methoxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone (PubChem CID 2728228) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is (4-methoxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone
PubChem CID2728228
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Name(4-methoxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone
SMILESCOc1ccc(C(=O)c2cc3cc([N+](=O)[O-])ccc3o2)cc1
InChIInChI=1S/C16H11NO5/c1-21-13-5-2-10(3-6-13)16(18)15-9-11-8-12(17(19)20)4-7-14(11)22-15/h2-9H,1H3
InChIKeyUQDLVLWKYNAGIF-UHFFFAOYSA-N
XLogP3.58
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4-hydroxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone
CID 154334241
methyl 2-(4-methoxybenzoyl)-1-benzofuran-5-carboxylate
CID 170871861
(4-chlorophenyl)-(5-methoxy-1-benzofuran-2-yl)methanone
CID 2797594
4-methoxy-N-(6-nitro-2-oxochromen-3-yl)benzamide
CID 827907
[2-(4-methoxyphenyl)-2-oxoethyl] 6-nitro-2-oxochromene-3-carboxylate
CID 16645467
5-nitro-1-benzofuran-2-carbohydrazide
CID 30772172
ethyl 2-(3-nitrobenzoyl)-1-benzofuran-5-carboxylate
CID 170872107
(4-methoxy-2-methylphenyl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 105084721
(3,4-dichlorophenyl)-(5-methoxy-1-benzofuran-2-yl)methanone
CID 2797612
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-nitro-2-oxochromene-3-carboxylate
CID 40840411
5-methoxy-2-(4-nitrophenyl)-1-benzofuran
CID 11680584
benzyl 5-nitro-1-benzofuran-2-carboxylate
CID 77230405

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone?
The IUPAC name of (4-methoxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone (CID 2728228) is (4-methoxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone.
What is the SMILES notation for (4-methoxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone?
The canonical SMILES for (4-methoxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone is COc1ccc(C(=O)c2cc3cc([N+](=O)[O-])ccc3o2)cc1.
What is the InChIKey of (4-methoxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone?
The InChIKey is UQDLVLWKYNAGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c1-21-13-5-2-10(3-6-13)16(18)15-9-11-8-12(17(19)20)4-7-14(11)22-15/h2-9H,1H3.
What are the key properties of (4-methoxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone?
(4-methoxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone has a molecular weight of 297.27 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 2728228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).