(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide

C28H20Cl2N2O3 — CID 17116925

About (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide (PubChem CID 17116925) has the molecular formula C28H20Cl2N2O3 and a molecular weight of 503.39 g/mol. Its IUPAC name is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
• PubChem CID: 17116925
• Molecular Formula: C28H20Cl2N2O3
• Molecular Weight: 503.39 g/mol
• Exact Mass: 502.09
• IUPAC Name: (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
• SMILES: CCc1ccc2oc(-c3cccc(NC(=O)/C=C/c4ccc(-c5cc(Cl)cc(Cl)c5)o4)c3)nc2c1
• InChI: InChI=1S/C28H20Cl2N2O3/c1-2-17-6-9-26-24(12-17)32-28(35-26)18-4-3-5-22(15-18)31-27(33)11-8-23-7-10-25(34-23)19-13-20(29)16-21(30)14-19/h3-16H,2H2,1H3,(H,31,33)/b11-8+
• InChIKey: OFEKGOFFBFUGRT-DHZHZOJOSA-N
• XLogP: 8.28
• TPSA: 68.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.39
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(3,5-dichlorophenyl)furan-2-yl]-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide (CID 17116925) is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide is CCc1ccc2oc(-c3cccc(NC(=O)/C=C/c4ccc(-c5cc(Cl)cc(Cl)c5)o4)c3)nc2c1.

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

The InChIKey is OFEKGOFFBFUGRT-DHZHZOJOSA-N. The full InChI is InChI=1S/C28H20Cl2N2O3/c1-2-17-6-9-26-24(12-17)32-28(35-26)18-4-3-5-22(15-18)31-27(33)11-8-23-7-10-25(34-23)19-13-20(29)16-21(30)14-19/h3-16H,2H2,1H3,(H,31,33)/b11-8+.

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

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 503.39 g/mol, XLogP of 8.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 17116925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).