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

C27H19BrN2O3 — CID 17117155

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

(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)prop-2-enamide (PubChem CID 17117155) has the molecular formula C27H19BrN2O3 and a molecular weight of 499.36 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)prop-2-enamide
• PubChem CID: 17117155
• Molecular Formula: C27H19BrN2O3
• Molecular Weight: 499.36 g/mol
• Exact Mass: 498.06
• IUPAC Name: (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)prop-2-enamide
• SMILES: COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1
• InChI: InChI=1S/C27H19BrN2O3/c1-32-24-11-9-21(28)15-19(24)8-13-26(31)29-22-10-12-25-23(16-22)30-27(33-25)20-7-6-17-4-2-3-5-18(17)14-20/h2-16H,1H3,(H,29,31)/b13-8+
• InChIKey: LKOLMGAPQOBZIL-MDWZMJQESA-N
• XLogP: 7.07
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.36
LogP ≤ 5	7.07
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-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)prop-2-enamide?

The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)prop-2-enamide (CID 17117155) is (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)prop-2-enamide.

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

The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)prop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1.

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

The InChIKey is LKOLMGAPQOBZIL-MDWZMJQESA-N. The full InChI is InChI=1S/C27H19BrN2O3/c1-32-24-11-9-21(28)15-19(24)8-13-26(31)29-22-10-12-25-23(16-22)30-27(33-25)20-7-6-17-4-2-3-5-18(17)14-20/h2-16H,1H3,(H,29,31)/b13-8+.

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

(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)prop-2-enamide has a molecular weight of 499.36 g/mol, XLogP of 7.07, 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-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)prop-2-enamide is sourced from PubChem (CID 17117155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).