3-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-5-(3-nitrophenyl)-1,2-oxazole

C18H14N2O5 — CID 175588487

IUPAC3-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-5-(3-nitrophenyl)-1,2-oxazole
SMILESCOc1cc(-c2cc(-c3cccc([N+](=O)[O-])c3)on2)cc2c1OCC2
InChIInChI=1S/C18H14N2O5/c1-23-17-9-13(7-12-5-6-24-18(12)17)15-10-16(25-19-15)11-3-2-4-14(8-11)20(21)22/h2-4,7-10H,5-6H2,1H3
InChIKeyOKRNJNQNHPXIIE-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.86
Rot. Bonds4

About 3-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-5-(3-nitrophenyl)-1,2-oxazole

3-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-5-(3-nitrophenyl)-1,2-oxazole (PubChem CID 175588487) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 3-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-5-(3-nitrophenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-5-(3-nitrophenyl)-1,2-oxazole
PubChem CID175588487
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name3-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-5-(3-nitrophenyl)-1,2-oxazole
SMILESCOc1cc(-c2cc(-c3cccc([N+](=O)[O-])c3)on2)cc2c1OCC2
InChIInChI=1S/C18H14N2O5/c1-23-17-9-13(7-12-5-6-24-18(12)17)15-10-16(25-19-15)11-3-2-4-14(8-11)20(21)22/h2-4,7-10H,5-6H2,1H3
InChIKeyOKRNJNQNHPXIIE-UHFFFAOYSA-N
XLogP3.86
TPSA87.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
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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Related Compounds

3-(3-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole
CID 169224083
5-methoxy-3-(3-nitrophenyl)-1,2-oxazole
CID 154683649
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
3-(3-nitrophenyl)-1,2-oxazol-5-amine
CID 20983345
4-(2,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazole
CID 60528720
3-methoxy-4-(3-nitrophenyl)phenol
CID 24767500
3-methoxy-2-(3-nitrophenyl)-6-phenylpyridine
CID 11077630
5-(3-fluorophenyl)-3-(4-nitrophenyl)-1,2-oxazole
CID 142469500
3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 883697
4-methoxy-7-(3-nitrophenyl)-1,3-benzothiazole
CID 141045285
2-(4-methoxy-3-nitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 17171729
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole
CID 139215074

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-5-(3-nitrophenyl)-1,2-oxazole?
The IUPAC name of 3-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-5-(3-nitrophenyl)-1,2-oxazole (CID 175588487) is 3-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-5-(3-nitrophenyl)-1,2-oxazole.
What is the SMILES notation for 3-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-5-(3-nitrophenyl)-1,2-oxazole?
The canonical SMILES for 3-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-5-(3-nitrophenyl)-1,2-oxazole is COc1cc(-c2cc(-c3cccc([N+](=O)[O-])c3)on2)cc2c1OCC2.
What is the InChIKey of 3-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-5-(3-nitrophenyl)-1,2-oxazole?
The InChIKey is OKRNJNQNHPXIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-23-17-9-13(7-12-5-6-24-18(12)17)15-10-16(25-19-15)11-3-2-4-14(8-11)20(21)22/h2-4,7-10H,5-6H2,1H3.
What are the key properties of 3-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-5-(3-nitrophenyl)-1,2-oxazole?
3-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-5-(3-nitrophenyl)-1,2-oxazole has a molecular weight of 338.32 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-5-(3-nitrophenyl)-1,2-oxazole is sourced from PubChem (CID 175588487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).