(E)-3-(4-chloro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide

C23H16ClN3O5 — CID 1327717

About (E)-3-(4-chloro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide

(E)-3-(4-chloro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide (PubChem CID 1327717) has the molecular formula C23H16ClN3O5 and a molecular weight of 449.85 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-chloro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
• PubChem CID: 1327717
• Molecular Formula: C23H16ClN3O5
• Molecular Weight: 449.85 g/mol
• Exact Mass: 449.08
• IUPAC Name: (E)-3-(4-chloro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
• SMILES: COc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(Cl)c([N+](=O)[O-])c4)ccc3o2)cc1
• InChI: InChI=1S/C23H16ClN3O5/c1-31-17-7-4-15(5-8-17)23-26-19-13-16(6-10-21(19)32-23)25-22(28)11-3-14-2-9-18(24)20(12-14)27(29)30/h2-13H,1H3,(H,25,28)/b11-3+
• InChIKey: NVANABHHQAPSLG-QDEBKDIKSA-N
• XLogP: 5.72
• TPSA: 107.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.85
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-3-(4-chloro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide?

The IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide (CID 1327717) is (E)-3-(4-chloro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-(4-chloro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide?

The canonical SMILES for (E)-3-(4-chloro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide is COc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(Cl)c([N+](=O)[O-])c4)ccc3o2)cc1.

What is the InChIKey of (E)-3-(4-chloro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide?

The InChIKey is NVANABHHQAPSLG-QDEBKDIKSA-N. The full InChI is InChI=1S/C23H16ClN3O5/c1-31-17-7-4-15(5-8-17)23-26-19-13-16(6-10-21(19)32-23)25-22(28)11-3-14-2-9-18(24)20(12-14)27(29)30/h2-13H,1H3,(H,25,28)/b11-3+.

What are the key properties of (E)-3-(4-chloro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide?

(E)-3-(4-chloro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide has a molecular weight of 449.85 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-chloro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide is sourced from PubChem (CID 1327717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).