(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide

C26H23BrN2O3 — CID 17116927

About (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide (PubChem CID 17116927) has the molecular formula C26H23BrN2O3 and a molecular weight of 491.39 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
• PubChem CID: 17116927
• Molecular Formula: C26H23BrN2O3
• Molecular Weight: 491.39 g/mol
• Exact Mass: 490.09
• IUPAC Name: (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
• SMILES: COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(-c2nc3cc(C(C)C)ccc3o2)c1
• InChI: InChI=1S/C26H23BrN2O3/c1-16(2)17-7-10-24-22(15-17)29-26(32-24)19-5-4-6-21(14-19)28-25(30)12-8-18-13-20(27)9-11-23(18)31-3/h4-16H,1-3H3,(H,28,30)/b12-8+
• InChIKey: IQGSJRSULRUGCD-XYOKQWHBSA-N
• XLogP: 7.04
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.39
LogP ≤ 5	7.04
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-bromo-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide (CID 17116927) is (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(-c2nc3cc(C(C)C)ccc3o2)c1.

What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

The InChIKey is IQGSJRSULRUGCD-XYOKQWHBSA-N. The full InChI is InChI=1S/C26H23BrN2O3/c1-16(2)17-7-10-24-22(15-17)29-26(32-24)19-5-4-6-21(14-19)28-25(30)12-8-18-13-20(27)9-11-23(18)31-3/h4-16H,1-3H3,(H,28,30)/b12-8+.

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

(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 491.39 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 17116927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).