2-[5-(4-methoxyphenyl)-4-nitro-4,5-dihydro-1,2-oxazol-3-yl]-1,3-benzoxazole

C17H13N3O5 — CID 23267425

IUPAC2-[5-(4-methoxyphenyl)-4-nitro-4,5-dihydro-1,2-oxazol-3-yl]-1,3-benzoxazole
SMILESCOc1ccc(C2ON=C(c3nc4ccccc4o3)C2[N+](=O)[O-])cc1
InChIInChI=1S/C17H13N3O5/c1-23-11-8-6-10(7-9-11)16-15(20(21)22)14(19-25-16)17-18-12-4-2-3-5-13(12)24-17/h2-9,15-16H,1H3
InChIKeyWILVVQYSSVILIQ-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.96
Rot. Bonds4

About 2-[5-(4-methoxyphenyl)-4-nitro-4,5-dihydro-1,2-oxazol-3-yl]-1,3-benzoxazole

2-[5-(4-methoxyphenyl)-4-nitro-4,5-dihydro-1,2-oxazol-3-yl]-1,3-benzoxazole (PubChem CID 23267425) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)-4-nitro-4,5-dihydro-1,2-oxazol-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-(4-methoxyphenyl)-4-nitro-4,5-dihydro-1,2-oxazol-3-yl]-1,3-benzoxazole
PubChem CID23267425
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name2-[5-(4-methoxyphenyl)-4-nitro-4,5-dihydro-1,2-oxazol-3-yl]-1,3-benzoxazole
SMILESCOc1ccc(C2ON=C(c3nc4ccccc4o3)C2[N+](=O)[O-])cc1
InChIInChI=1S/C17H13N3O5/c1-23-11-8-6-10(7-9-11)16-15(20(21)22)14(19-25-16)17-18-12-4-2-3-5-13(12)24-17/h2-9,15-16H,1H3
InChIKeyWILVVQYSSVILIQ-UHFFFAOYSA-N
XLogP2.96
TPSA99.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.96
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'}

Analyze 2-[5-(4-methoxyphenyl)-4-nitro-4,5-dihydro-1,2-oxazol-3-yl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxyphenyl)-4-nitro-4,5-dihydro-1,2-oxazol-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[5-(4-methoxyphenyl)-4-nitro-4,5-dihydro-1,2-oxazol-3-yl]-1,3-benzoxazole (CID 23267425) is 2-[5-(4-methoxyphenyl)-4-nitro-4,5-dihydro-1,2-oxazol-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[5-(4-methoxyphenyl)-4-nitro-4,5-dihydro-1,2-oxazol-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[5-(4-methoxyphenyl)-4-nitro-4,5-dihydro-1,2-oxazol-3-yl]-1,3-benzoxazole is COc1ccc(C2ON=C(c3nc4ccccc4o3)C2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[5-(4-methoxyphenyl)-4-nitro-4,5-dihydro-1,2-oxazol-3-yl]-1,3-benzoxazole?
The InChIKey is WILVVQYSSVILIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c1-23-11-8-6-10(7-9-11)16-15(20(21)22)14(19-25-16)17-18-12-4-2-3-5-13(12)24-17/h2-9,15-16H,1H3.
What are the key properties of 2-[5-(4-methoxyphenyl)-4-nitro-4,5-dihydro-1,2-oxazol-3-yl]-1,3-benzoxazole?
2-[5-(4-methoxyphenyl)-4-nitro-4,5-dihydro-1,2-oxazol-3-yl]-1,3-benzoxazole has a molecular weight of 339.31 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxyphenyl)-4-nitro-4,5-dihydro-1,2-oxazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 23267425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).