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

C23H16ClN3O4 — CID 2269177

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

(E)-N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide (PubChem CID 2269177) has the molecular formula C23H16ClN3O4 and a molecular weight of 433.85 g/mol. Its IUPAC name is (E)-N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
• PubChem CID: 2269177
• Molecular Formula: C23H16ClN3O4
• Molecular Weight: 433.85 g/mol
• Exact Mass: 433.08
• IUPAC Name: (E)-N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
• SMILES: Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H16ClN3O4/c1-14-6-9-16(23-26-18-4-2-3-5-21(18)31-23)13-19(14)25-22(28)11-8-15-7-10-17(24)20(12-15)27(29)30/h2-13H,1H3,(H,25,28)/b11-8+
• InChIKey: NFYACFJHENZIJJ-DHZHZOJOSA-N
• XLogP: 6.02
• TPSA: 98.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.85
LogP ≤ 5	6.02
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-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide (CID 2269177) is (E)-N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide is Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1.

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

The InChIKey is NFYACFJHENZIJJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H16ClN3O4/c1-14-6-9-16(23-26-18-4-2-3-5-21(18)31-23)13-19(14)25-22(28)11-8-15-7-10-17(24)20(12-15)27(29)30/h2-13H,1H3,(H,25,28)/b11-8+.

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

(E)-N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide has a molecular weight of 433.85 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 2269177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).