3-(4-ethoxy-3-methoxyphenyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide

C25H21N3O6 — CID 3595404

About 3-(4-ethoxy-3-methoxyphenyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide

3-(4-ethoxy-3-methoxyphenyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide (PubChem CID 3595404) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is 3-(4-ethoxy-3-methoxyphenyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(4-ethoxy-3-methoxyphenyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
• PubChem CID: 3595404
• Molecular Formula: C25H21N3O6
• Molecular Weight: 459.46 g/mol
• Exact Mass: 459.14
• IUPAC Name: 3-(4-ethoxy-3-methoxyphenyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
• SMILES: CCOc1ccc(C=CC(=O)Nc2ccccc2-c2nc3ccc([N+](=O)[O-])cc3o2)cc1OC
• InChI: InChI=1S/C25H21N3O6/c1-3-33-21-12-8-16(14-23(21)32-2)9-13-24(29)26-19-7-5-4-6-18(19)25-27-20-11-10-17(28(30)31)15-22(20)34-25/h4-15H,3H2,1-2H3,(H,26,29)
• InChIKey: MOXMUSCWEUUVIF-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 116.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.46
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 3-(4-ethoxy-3-methoxyphenyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

The IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide (CID 3595404) is 3-(4-ethoxy-3-methoxyphenyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide.

What is the SMILES notation for 3-(4-ethoxy-3-methoxyphenyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

The canonical SMILES for 3-(4-ethoxy-3-methoxyphenyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide is CCOc1ccc(C=CC(=O)Nc2ccccc2-c2nc3ccc([N+](=O)[O-])cc3o2)cc1OC.

What is the InChIKey of 3-(4-ethoxy-3-methoxyphenyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

The InChIKey is MOXMUSCWEUUVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-3-33-21-12-8-16(14-23(21)32-2)9-13-24(29)26-19-7-5-4-6-18(19)25-27-20-11-10-17(28(30)31)15-22(20)34-25/h4-15H,3H2,1-2H3,(H,26,29).

What are the key properties of 3-(4-ethoxy-3-methoxyphenyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

3-(4-ethoxy-3-methoxyphenyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 459.46 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethoxy-3-methoxyphenyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 3595404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).