(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide

C23H15BrCl2N2O3 — CID 17318633

About (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide (PubChem CID 17318633) has the molecular formula C23H15BrCl2N2O3 and a molecular weight of 518.19 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
• PubChem CID: 17318633
• Molecular Formula: C23H15BrCl2N2O3
• Molecular Weight: 518.19 g/mol
• Exact Mass: 515.96
• IUPAC Name: (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
• SMILES: COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1
• InChI: InChI=1S/C23H15BrCl2N2O3/c1-30-20-7-6-15(24)9-13(20)5-8-21(29)27-17-4-2-3-14(10-17)23-28-19-12-16(25)11-18(26)22(19)31-23/h2-12H,1H3,(H,27,29)/b8-5+
• InChIKey: XWQMNKVLVDXGPT-VMPITWQZSA-N
• XLogP: 7.22
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.19
LogP ≤ 5	7.22
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-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide (CID 17318633) is (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1.

What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

The InChIKey is XWQMNKVLVDXGPT-VMPITWQZSA-N. The full InChI is InChI=1S/C23H15BrCl2N2O3/c1-30-20-7-6-15(24)9-13(20)5-8-21(29)27-17-4-2-3-14(10-17)23-28-19-12-16(25)11-18(26)22(19)31-23/h2-12H,1H3,(H,27,29)/b8-5+.

What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 518.19 g/mol, XLogP of 7.22, 5 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-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 17318633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).