(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide

C28H19Cl3N2O3 — CID 6152527

About (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide (PubChem CID 6152527) has the molecular formula C28H19Cl3N2O3 and a molecular weight of 537.83 g/mol. Its IUPAC name is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide
• PubChem CID: 6152527
• Molecular Formula: C28H19Cl3N2O3
• Molecular Weight: 537.83 g/mol
• Exact Mass: 536.05
• IUPAC Name: (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide
• SMILES: Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(-c4nc5cc(Cl)cc(Cl)c5o4)ccc3C)o2)cc1Cl
• InChI: InChI=1S/C28H19Cl3N2O3/c1-15-3-5-17(11-21(15)30)25-9-7-20(35-25)8-10-26(34)32-23-12-18(6-4-16(23)2)28-33-24-14-19(29)13-22(31)27(24)36-28/h3-14H,1-2H3,(H,32,34)/b10-8+
• InChIKey: VXGJBFZLDZJVNY-CSKARUKUSA-N
• XLogP: 8.98
• TPSA: 68.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.83
LogP ≤ 5	8.98
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-chloro-4-methylphenyl)furan-2-yl]-N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide (CID 6152527) is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide is Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(-c4nc5cc(Cl)cc(Cl)c5o4)ccc3C)o2)cc1Cl.

What is the InChIKey of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide?

The InChIKey is VXGJBFZLDZJVNY-CSKARUKUSA-N. The full InChI is InChI=1S/C28H19Cl3N2O3/c1-15-3-5-17(11-21(15)30)25-9-7-20(35-25)8-10-26(34)32-23-12-18(6-4-16(23)2)28-33-24-14-19(29)13-22(31)27(24)36-28/h3-14H,1-2H3,(H,32,34)/b10-8+.

What are the key properties of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide?

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide has a molecular weight of 537.83 g/mol, XLogP of 8.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 6152527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).