(E)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(5-phenylfuran-2-yl)prop-2-enamide

C28H22N2O3 — CID 17274506

About (E)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(5-phenylfuran-2-yl)prop-2-enamide

(E)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(5-phenylfuran-2-yl)prop-2-enamide (PubChem CID 17274506) has the molecular formula C28H22N2O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is (E)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(5-phenylfuran-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(5-phenylfuran-2-yl)prop-2-enamide
• PubChem CID: 17274506
• Molecular Formula: C28H22N2O3
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.16
• IUPAC Name: (E)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(5-phenylfuran-2-yl)prop-2-enamide
• SMILES: Cc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)ccc3o2)c(C)c1
• InChI: InChI=1S/C28H22N2O3/c1-18-8-12-23(19(2)16-18)28-30-24-17-21(9-13-26(24)33-28)29-27(31)15-11-22-10-14-25(32-22)20-6-4-3-5-7-20/h3-17H,1-2H3,(H,29,31)/b15-11+
• InChIKey: IWZUQDVQRNHAQV-RVDMUPIBSA-N
• XLogP: 7.02
• TPSA: 68.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	7.02
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)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(5-phenylfuran-2-yl)prop-2-enamide?

The IUPAC name of (E)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(5-phenylfuran-2-yl)prop-2-enamide (CID 17274506) is (E)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(5-phenylfuran-2-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(5-phenylfuran-2-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(5-phenylfuran-2-yl)prop-2-enamide is Cc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)ccc3o2)c(C)c1.

What is the InChIKey of (E)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(5-phenylfuran-2-yl)prop-2-enamide?

The InChIKey is IWZUQDVQRNHAQV-RVDMUPIBSA-N. The full InChI is InChI=1S/C28H22N2O3/c1-18-8-12-23(19(2)16-18)28-30-24-17-21(9-13-26(24)33-28)29-27(31)15-11-22-10-14-25(32-22)20-6-4-3-5-7-20/h3-17H,1-2H3,(H,29,31)/b15-11+.

What are the key properties of (E)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(5-phenylfuran-2-yl)prop-2-enamide?

(E)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(5-phenylfuran-2-yl)prop-2-enamide has a molecular weight of 434.50 g/mol, XLogP of 7.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(5-phenylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 17274506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).