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

C28H23N3O6 — CID 17116941

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

N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 17116941) has the molecular formula C28H23N3O6 and a molecular weight of 497.51 g/mol. Its IUPAC name is N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
• PubChem CID: 17116941
• Molecular Formula: C28H23N3O6
• Molecular Weight: 497.51 g/mol
• Exact Mass: 497.16
• IUPAC Name: N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
• SMILES: COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1
• InChI: InChI=1S/C28H23N3O6/c1-16(2)17-8-11-25-21(14-17)30-28(37-25)18-9-10-24(35-3)20(15-18)29-27(32)26-13-12-23(36-26)19-6-4-5-7-22(19)31(33)34/h4-16H,1-3H3,(H,29,32)
• InChIKey: FCQCJNYGMLQCSI-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 120.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.51
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 17116941) is N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide.

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

The canonical SMILES for N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide is COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1.

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

The InChIKey is FCQCJNYGMLQCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O6/c1-16(2)17-8-11-25-21(14-17)30-28(37-25)18-9-10-24(35-3)20(15-18)29-27(32)26-13-12-23(36-26)19-6-4-5-7-22(19)31(33)34/h4-16H,1-3H3,(H,29,32).

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

N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 497.51 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 17116941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).