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

C28H16ClN3O5 — CID 21213283

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

N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 21213283) has the molecular formula C28H16ClN3O5 and a molecular weight of 509.91 g/mol. Its IUPAC name is N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide
• PubChem CID: 21213283
• Molecular Formula: C28H16ClN3O5
• Molecular Weight: 509.91 g/mol
• Exact Mass: 509.08
• IUPAC Name: N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide
• SMILES: O=C(Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
• InChI: InChI=1S/C28H16ClN3O5/c29-22-9-3-6-19-20(22)7-2-8-21(19)28-31-23-15-17(10-11-25(23)37-28)30-27(33)26-13-12-24(36-26)16-4-1-5-18(14-16)32(34)35/h1-15H,(H,30,33)
• InChIKey: FRUCVCZLFLNHAU-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 111.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.91
LogP ≤ 5	7.72
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-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 21213283) is N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide.

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

The canonical SMILES for N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide is O=C(Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.

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

The InChIKey is FRUCVCZLFLNHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16ClN3O5/c29-22-9-3-6-19-20(22)7-2-8-21(19)28-31-23-15-17(10-11-25(23)37-28)30-27(33)26-13-12-24(36-26)16-4-1-5-18(14-16)32(34)35/h1-15H,(H,30,33).

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

N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 509.91 g/mol, XLogP of 7.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 21213283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).