(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]prop-2-enamide

C28H23ClN4O2 — CID 17220127

About (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]prop-2-enamide

(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]prop-2-enamide (PubChem CID 17220127) has the molecular formula C28H23ClN4O2 and a molecular weight of 482.97 g/mol. Its IUPAC name is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]prop-2-enamide
• PubChem CID: 17220127
• Molecular Formula: C28H23ClN4O2
• Molecular Weight: 482.97 g/mol
• Exact Mass: 482.15
• IUPAC Name: (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]prop-2-enamide
• SMILES: CC(C)c1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)cc3n2)cc1
• InChI: InChI=1S/C28H23ClN4O2/c1-18(2)19-5-10-23(11-6-19)33-31-25-14-9-22(17-26(25)32-33)30-28(34)16-13-24-12-15-27(35-24)20-3-7-21(29)8-4-20/h3-18H,1-2H3,(H,30,34)/b16-13+
• InChIKey: IGBRCLXCGOBPRP-DTQAZKPQSA-N
• XLogP: 7.11
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.97
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]prop-2-enamide (CID 17220127) is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]prop-2-enamide is CC(C)c1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)cc3n2)cc1.

What is the InChIKey of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]prop-2-enamide?

The InChIKey is IGBRCLXCGOBPRP-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H23ClN4O2/c1-18(2)19-5-10-23(11-6-19)33-31-25-14-9-22(17-26(25)32-33)30-28(34)16-13-24-12-15-27(35-24)20-3-7-21(29)8-4-20/h3-18H,1-2H3,(H,30,34)/b16-13+.

What are the key properties of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]prop-2-enamide?

(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]prop-2-enamide has a molecular weight of 482.97 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]prop-2-enamide is sourced from PubChem (CID 17220127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).