2-[1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(3,4-dimethylphenyl)acetamide

C27H23Cl2N3O3 — CID 44615398

About 2-[1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(3,4-dimethylphenyl)acetamide

2-[1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 44615398) has the molecular formula C27H23Cl2N3O3 and a molecular weight of 508.41 g/mol. Its IUPAC name is 2-[1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 44615398
• Molecular Formula: C27H23Cl2N3O3
• Molecular Weight: 508.41 g/mol
• Exact Mass: 507.11
• IUPAC Name: 2-[1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(3,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CC2C(=O)Nc3ccccc3N2C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1C
• InChI: InChI=1S/C27H23Cl2N3O3/c1-16-7-11-20(13-17(16)2)30-25(33)15-24-27(35)31-22-5-3-4-6-23(22)32(24)26(34)12-9-18-8-10-19(28)14-21(18)29/h3-14,24H,15H2,1-2H3,(H,30,33)(H,31,35)/b12-9+
• InChIKey: WWWRKQAYXTYQHD-FMIVXFBMSA-N
• XLogP: 6.01
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.41
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(3,4-dimethylphenyl)acetamide (CID 44615398) is 2-[1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(3,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CC2C(=O)Nc3ccccc3N2C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1C.

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

The InChIKey is WWWRKQAYXTYQHD-FMIVXFBMSA-N. The full InChI is InChI=1S/C27H23Cl2N3O3/c1-16-7-11-20(13-17(16)2)30-25(33)15-24-27(35)31-22-5-3-4-6-23(22)32(24)26(34)12-9-18-8-10-19(28)14-21(18)29/h3-14,24H,15H2,1-2H3,(H,30,33)(H,31,35)/b12-9+.

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

2-[1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 508.41 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 44615398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).