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

C23H15Br2IN2O3 — CID 6304465

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

(E)-N-[2-(2-bromo-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-(5-bromo-2-methoxyphenyl)prop-2-enamide (PubChem CID 6304465) has the molecular formula C23H15Br2IN2O3 and a molecular weight of 654.10 g/mol. Its IUPAC name is (E)-N-[2-(2-bromo-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-(5-bromo-2-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-(2-bromo-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
• PubChem CID: 6304465
• Molecular Formula: C23H15Br2IN2O3
• Molecular Weight: 654.10 g/mol
• Exact Mass: 651.85
• IUPAC Name: (E)-N-[2-(2-bromo-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2oc(-c3cc(I)ccc3Br)nc2c1
• InChI: InChI=1S/C23H15Br2IN2O3/c1-30-20-7-3-14(24)10-13(20)2-9-22(29)27-16-5-8-21-19(12-16)28-23(31-21)17-11-15(26)4-6-18(17)25/h2-12H,1H3,(H,27,29)/b9-2+
• InChIKey: LGMZWQSLZHHMDP-XNWCZRBMSA-N
• XLogP: 7.28
• 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	654.10
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-N-[2-(2-bromo-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-(5-bromo-2-methoxyphenyl)prop-2-enamide (CID 6304465) is (E)-N-[2-(2-bromo-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-(5-bromo-2-methoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[2-(2-bromo-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-(5-bromo-2-methoxyphenyl)prop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2oc(-c3cc(I)ccc3Br)nc2c1.

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

The InChIKey is LGMZWQSLZHHMDP-XNWCZRBMSA-N. The full InChI is InChI=1S/C23H15Br2IN2O3/c1-30-20-7-3-14(24)10-13(20)2-9-22(29)27-16-5-8-21-19(12-16)28-23(31-21)17-11-15(26)4-6-18(17)25/h2-12H,1H3,(H,27,29)/b9-2+.

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

(E)-N-[2-(2-bromo-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-(5-bromo-2-methoxyphenyl)prop-2-enamide has a molecular weight of 654.10 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-(2-bromo-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-(5-bromo-2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6304465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).