3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide

C26H15Cl2FN2O3 — CID 3877808

About 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide (PubChem CID 3877808) has the molecular formula C26H15Cl2FN2O3 and a molecular weight of 493.32 g/mol. Its IUPAC name is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
• PubChem CID: 3877808
• Molecular Formula: C26H15Cl2FN2O3
• Molecular Weight: 493.32 g/mol
• Exact Mass: 492.04
• IUPAC Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
• SMILES: O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1
• InChI: InChI=1S/C26H15Cl2FN2O3/c27-20-3-1-2-19(25(20)28)22-12-9-18(33-22)10-13-24(32)30-17-8-11-23-21(14-17)31-26(34-23)15-4-6-16(29)7-5-15/h1-14H,(H,30,32)
• InChIKey: MLBRVZOUFNNWDR-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 68.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.32
LogP ≤ 5	7.85
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 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide?

The IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide (CID 3877808) is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide.

What is the SMILES notation for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide?

The canonical SMILES for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide is O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1.

What is the InChIKey of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide?

The InChIKey is MLBRVZOUFNNWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15Cl2FN2O3/c27-20-3-1-2-19(25(20)28)22-12-9-18(33-22)10-13-24(32)30-17-8-11-23-21(14-17)31-26(34-23)15-4-6-16(29)7-5-15/h1-14H,(H,30,32).

What are the key properties of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide?

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide has a molecular weight of 493.32 g/mol, XLogP of 7.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide is sourced from PubChem (CID 3877808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).