N-(3-bromophenyl)-2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide

C26H22BrN3O4 — CID 1281588

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

N-(3-bromophenyl)-2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide (PubChem CID 1281588) has the molecular formula C26H22BrN3O4 and a molecular weight of 520.38 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-bromophenyl)-2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
• PubChem CID: 1281588
• Molecular Formula: C26H22BrN3O4
• Molecular Weight: 520.38 g/mol
• Exact Mass: 519.08
• IUPAC Name: N-(3-bromophenyl)-2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
• SMILES: COc1ccc(/C=C/C(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2cccc(Br)c2)cc1
• InChI: InChI=1S/C26H22BrN3O4/c1-34-20-12-9-17(10-13-20)11-14-25(32)30-22-8-3-2-7-21(22)29-26(33)23(30)16-24(31)28-19-6-4-5-18(27)15-19/h2-15,23H,16H2,1H3,(H,28,31)(H,29,33)/b14-11+/t23-/m0/s1
• InChIKey: LAZMFZORZPNDKA-UDFXALJUSA-N
• XLogP: 4.85
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.38
LogP ≤ 5	4.85
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 N-(3-bromophenyl)-2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide?

The IUPAC name of N-(3-bromophenyl)-2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide (CID 1281588) is N-(3-bromophenyl)-2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide.

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

The canonical SMILES for N-(3-bromophenyl)-2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide is COc1ccc(/C=C/C(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2cccc(Br)c2)cc1.

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

The InChIKey is LAZMFZORZPNDKA-UDFXALJUSA-N. The full InChI is InChI=1S/C26H22BrN3O4/c1-34-20-12-9-17(10-13-20)11-14-25(32)30-22-8-3-2-7-21(22)29-26(33)23(30)16-24(31)28-19-6-4-5-18(27)15-19/h2-15,23H,16H2,1H3,(H,28,31)(H,29,33)/b14-11+/t23-/m0/s1.

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

N-(3-bromophenyl)-2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide has a molecular weight of 520.38 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromophenyl)-2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide is sourced from PubChem (CID 1281588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).