3-(3-bromophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C23H18BrN3O5 — CID 19495588

About 3-(3-bromophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(3-bromophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19495588) has the molecular formula C23H18BrN3O5 and a molecular weight of 496.32 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(3-bromophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• PubChem CID: 19495588
• Molecular Formula: C23H18BrN3O5
• Molecular Weight: 496.32 g/mol
• Exact Mass: 495.04
• IUPAC Name: 3-(3-bromophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• SMILES: Cc1cccc(Oc2cc(NC(=O)C3CC(c4cccc(Br)c4)=NO3)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C23H18BrN3O5/c1-14-4-2-7-19(8-14)31-20-11-17(10-18(12-20)27(29)30)25-23(28)22-13-21(26-32-22)15-5-3-6-16(24)9-15/h2-12,22H,13H2,1H3,(H,25,28)
• InChIKey: GLSDMJRQOKHEAC-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.32
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?

The IUPAC name of 3-(3-bromophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19495588) is 3-(3-bromophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

What is the SMILES notation for 3-(3-bromophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?

The canonical SMILES for 3-(3-bromophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1cccc(Oc2cc(NC(=O)C3CC(c4cccc(Br)c4)=NO3)cc([N+](=O)[O-])c2)c1.

What is the InChIKey of 3-(3-bromophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?

The InChIKey is GLSDMJRQOKHEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O5/c1-14-4-2-7-19(8-14)31-20-11-17(10-18(12-20)27(29)30)25-23(28)22-13-21(26-32-22)15-5-3-6-16(24)9-15/h2-12,22H,13H2,1H3,(H,25,28).

What are the key properties of 3-(3-bromophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?

3-(3-bromophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 496.32 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19495588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).