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

C22H15Br2N3O3 — CID 1395820

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

3-(5-bromo-2-methoxyphenyl)-N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]prop-2-enamide (PubChem CID 1395820) has the molecular formula C22H15Br2N3O3 and a molecular weight of 529.19 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(5-bromo-2-methoxyphenyl)-N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]prop-2-enamide
• PubChem CID: 1395820
• Molecular Formula: C22H15Br2N3O3
• Molecular Weight: 529.19 g/mol
• Exact Mass: 526.95
• IUPAC Name: 3-(5-bromo-2-methoxyphenyl)-N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]prop-2-enamide
• SMILES: COc1ccc(Br)cc1C=CC(=O)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1
• InChI: InChI=1S/C22H15Br2N3O3/c1-29-19-5-3-15(23)8-13(19)2-7-21(28)26-17-4-6-20-18(10-17)27-22(30-20)14-9-16(24)12-25-11-14/h2-12H,1H3,(H,26,28)
• InChIKey: BOAVDWNYPNAUEI-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.19
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]prop-2-enamide (CID 1395820) is 3-(5-bromo-2-methoxyphenyl)-N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]prop-2-enamide.

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

The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]prop-2-enamide is COc1ccc(Br)cc1C=CC(=O)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1.

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

The InChIKey is BOAVDWNYPNAUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Br2N3O3/c1-29-19-5-3-15(23)8-13(19)2-7-21(28)26-17-4-6-20-18(10-17)27-22(30-20)14-9-16(24)12-25-11-14/h2-12H,1H3,(H,26,28).

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

3-(5-bromo-2-methoxyphenyl)-N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]prop-2-enamide has a molecular weight of 529.19 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-2-methoxyphenyl)-N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]prop-2-enamide is sourced from PubChem (CID 1395820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).