2-[(2S)-1-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide

C31H33N3O4 — CID 34308248

About 2-[(2S)-1-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide

2-[(2S)-1-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide (PubChem CID 34308248) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-[(2S)-1-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide
• PubChem CID: 34308248
• Molecular Formula: C31H33N3O4
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.25
• IUPAC Name: 2-[(2S)-1-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide
• SMILES: CCOc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ccccc2N1C(=O)/C=C/c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C31H33N3O4/c1-5-38-27-13-9-7-11-24(27)32-28(35)20-26-30(37)33-23-10-6-8-12-25(23)34(26)29(36)19-16-21-14-17-22(18-15-21)31(2,3)4/h6-19,26H,5,20H2,1-4H3,(H,32,35)(H,33,37)/b19-16+/t26-/m0/s1
• InChIKey: AADVLTRJBXMJDS-DXCHCPKQSA-N
• XLogP: 5.78
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
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 2-[(2S)-1-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide?

The IUPAC name of 2-[(2S)-1-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide (CID 34308248) is 2-[(2S)-1-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide.

What is the SMILES notation for 2-[(2S)-1-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide?

The canonical SMILES for 2-[(2S)-1-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide is CCOc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ccccc2N1C(=O)/C=C/c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 2-[(2S)-1-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide?

The InChIKey is AADVLTRJBXMJDS-DXCHCPKQSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-5-38-27-13-9-7-11-24(27)32-28(35)20-26-30(37)33-23-10-6-8-12-25(23)34(26)29(36)19-16-21-14-17-22(18-15-21)31(2,3)4/h6-19,26H,5,20H2,1-4H3,(H,32,35)(H,33,37)/b19-16+/t26-/m0/s1.

What are the key properties of 2-[(2S)-1-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide?

2-[(2S)-1-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide has a molecular weight of 511.62 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 34308248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).