(E)-N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide

C26H23N3O4 — CID 6123206

About (E)-N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 6123206) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is (E)-N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 6123206
• Molecular Formula: C26H23N3O4
• Molecular Weight: 441.49 g/mol
• Exact Mass: 441.17
• IUPAC Name: (E)-N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
• SMILES: CCC(C)c1ccc2oc(-c3cccc(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)c3)nc2c1
• InChI: InChI=1S/C26H23N3O4/c1-3-17(2)19-11-12-24-23(16-19)28-26(33-24)20-7-5-8-21(15-20)27-25(30)13-10-18-6-4-9-22(14-18)29(31)32/h4-17H,3H2,1-2H3,(H,27,30)/b13-10+
• InChIKey: RXYBXAXEFDDQNB-JLHYYAGUSA-N
• XLogP: 6.57
• TPSA: 98.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.49
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (E)-N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide (CID 6123206) is (E)-N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide is CCC(C)c1ccc2oc(-c3cccc(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)c3)nc2c1.

What is the InChIKey of (E)-N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?

The InChIKey is RXYBXAXEFDDQNB-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-3-17(2)19-11-12-24-23(16-19)28-26(33-24)20-7-5-8-21(15-20)27-25(30)13-10-18-6-4-9-22(14-18)29(31)32/h4-17H,3H2,1-2H3,(H,27,30)/b13-10+.

What are the key properties of (E)-N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?

(E)-N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 441.49 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6123206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).