(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]prop-2-enamide

C27H26BrN3O3 — CID 21167435

About (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]prop-2-enamide (PubChem CID 21167435) has the molecular formula C27H26BrN3O3 and a molecular weight of 520.43 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]prop-2-enamide
• PubChem CID: 21167435
• Molecular Formula: C27H26BrN3O3
• Molecular Weight: 520.43 g/mol
• Exact Mass: 519.12
• IUPAC Name: (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]prop-2-enamide
• SMILES: CCN(CC)c1ccc(-c2nc3cc(NC(=O)/C=C/c4cc(Br)ccc4OC)ccc3o2)cc1
• InChI: InChI=1S/C27H26BrN3O3/c1-4-31(5-2)22-11-6-18(7-12-22)27-30-23-17-21(10-14-25(23)34-27)29-26(32)15-8-19-16-20(28)9-13-24(19)33-3/h6-17H,4-5H2,1-3H3,(H,29,32)/b15-8+
• InChIKey: JZNZOKAQLMDVFM-OVCLIPMQSA-N
• XLogP: 6.76
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.43
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]prop-2-enamide?

The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]prop-2-enamide (CID 21167435) is (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]prop-2-enamide.

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

The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]prop-2-enamide is CCN(CC)c1ccc(-c2nc3cc(NC(=O)/C=C/c4cc(Br)ccc4OC)ccc3o2)cc1.

What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]prop-2-enamide?

The InChIKey is JZNZOKAQLMDVFM-OVCLIPMQSA-N. The full InChI is InChI=1S/C27H26BrN3O3/c1-4-31(5-2)22-11-6-18(7-12-22)27-30-23-17-21(10-14-25(23)34-27)29-26(32)15-8-19-16-20(28)9-13-24(19)33-3/h6-17H,4-5H2,1-3H3,(H,29,32)/b15-8+.

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

(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]prop-2-enamide has a molecular weight of 520.43 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]prop-2-enamide is sourced from PubChem (CID 21167435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).