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

C23H16BrClN2O3 — CID 21211717

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

(E)-N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-(3-chlorophenyl)prop-2-enamide (PubChem CID 21211717) has the molecular formula C23H16BrClN2O3 and a molecular weight of 483.75 g/mol. Its IUPAC name is (E)-N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-(3-chlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-(3-chlorophenyl)prop-2-enamide
• PubChem CID: 21211717
• Molecular Formula: C23H16BrClN2O3
• Molecular Weight: 483.75 g/mol
• Exact Mass: 482.00
• IUPAC Name: (E)-N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-(3-chlorophenyl)prop-2-enamide
• SMILES: COc1ccc(-c2nc3cc(NC(=O)/C=C/c4cccc(Cl)c4)ccc3o2)cc1Br
• InChI: InChI=1S/C23H16BrClN2O3/c1-29-20-8-6-15(12-18(20)24)23-27-19-13-17(7-9-21(19)30-23)26-22(28)10-5-14-3-2-4-16(25)11-14/h2-13H,1H3,(H,26,28)/b10-5+
• InChIKey: YOZWUWFIPMSMPZ-BJMVGYQFSA-N
• XLogP: 6.57
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.75
LogP ≤ 5	6.57
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-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-(3-chlorophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-(3-chlorophenyl)prop-2-enamide (CID 21211717) is (E)-N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-(3-chlorophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-(3-chlorophenyl)prop-2-enamide is COc1ccc(-c2nc3cc(NC(=O)/C=C/c4cccc(Cl)c4)ccc3o2)cc1Br.

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

The InChIKey is YOZWUWFIPMSMPZ-BJMVGYQFSA-N. The full InChI is InChI=1S/C23H16BrClN2O3/c1-29-20-8-6-15(12-18(20)24)23-27-19-13-17(7-9-21(19)30-23)26-22(28)10-5-14-3-2-4-16(25)11-14/h2-13H,1H3,(H,26,28)/b10-5+.

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

(E)-N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-(3-chlorophenyl)prop-2-enamide has a molecular weight of 483.75 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-(3-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 21211717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).