N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide

C24H15N3O5 — CID 23937936

About N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide

N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 23937936) has the molecular formula C24H15N3O5 and a molecular weight of 425.40 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
• PubChem CID: 23937936
• Molecular Formula: C24H15N3O5
• Molecular Weight: 425.40 g/mol
• Exact Mass: 425.10
• IUPAC Name: N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
• SMILES: O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1
• InChI: InChI=1S/C24H15N3O5/c28-23(22-13-12-20(31-22)17-8-1-3-10-19(17)27(29)30)25-16-7-5-6-15(14-16)24-26-18-9-2-4-11-21(18)32-24/h1-14H,(H,25,28)
• InChIKey: KVMVDVJWFGUHNW-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 111.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.40
LogP ≤ 5	5.92
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 N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 23937936) is N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide is O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1.

What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The InChIKey is KVMVDVJWFGUHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O5/c28-23(22-13-12-20(31-22)17-8-1-3-10-19(17)27(29)30)25-16-7-5-6-15(14-16)24-26-18-9-2-4-11-21(18)32-24/h1-14H,(H,25,28).

What are the key properties of N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?

N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 425.40 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 23937936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).