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

C27H18Cl2N2O3 — CID 17116915

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

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide (PubChem CID 17116915) has the molecular formula C27H18Cl2N2O3 and a molecular weight of 489.36 g/mol. Its IUPAC name is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[3-(5-methyl-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-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
• PubChem CID: 17116915
• Molecular Formula: C27H18Cl2N2O3
• Molecular Weight: 489.36 g/mol
• Exact Mass: 488.07
• IUPAC Name: (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
• SMILES: Cc1ccc2oc(-c3cccc(NC(=O)/C=C/c4ccc(-c5cc(Cl)cc(Cl)c5)o4)c3)nc2c1
• InChI: InChI=1S/C27H18Cl2N2O3/c1-16-5-8-25-23(11-16)31-27(34-25)17-3-2-4-21(14-17)30-26(32)10-7-22-6-9-24(33-22)18-12-19(28)15-20(29)13-18/h2-15H,1H3,(H,30,32)/b10-7+
• InChIKey: XGKXCPVAHNOBTI-JXMROGBWSA-N
• XLogP: 8.02
• 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	489.36
LogP ≤ 5	8.02
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-methyl-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-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide (CID 17116915) is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[3-(5-methyl-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-methyl-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-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide is Cc1ccc2oc(-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-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

The InChIKey is XGKXCPVAHNOBTI-JXMROGBWSA-N. The full InChI is InChI=1S/C27H18Cl2N2O3/c1-16-5-8-25-23(11-16)31-27(34-25)17-3-2-4-21(14-17)30-26(32)10-7-22-6-9-24(33-22)18-12-19(28)15-20(29)13-18/h2-15H,1H3,(H,30,32)/b10-7+.

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

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 489.36 g/mol, XLogP of 8.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 17116915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).