methyl (2R)-4-(2,4-dichloroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate

C27H15Cl2N3O7 — CID 124632086

About methyl (2R)-4-(2,4-dichloroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate

methyl (2R)-4-(2,4-dichloroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate (PubChem CID 124632086) has the molecular formula C27H15Cl2N3O7 and a molecular weight of 564.34 g/mol. Its IUPAC name is methyl (2R)-4-(2,4-dichloroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate.

Molecular Properties

• Compound Name: methyl (2R)-4-(2,4-dichloroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate
• PubChem CID: 124632086
• Molecular Formula: C27H15Cl2N3O7
• Molecular Weight: 564.34 g/mol
• Exact Mass: 563.03
• IUPAC Name: methyl (2R)-4-(2,4-dichloroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate
• SMILES: COC(=O)[C@@H](C(=O)C(=O)Nc1ccc(Cl)cc1Cl)c1nc2ccc3c(c2[nH]c1=O)C(=O)c1ccccc1C3=O
• InChI: InChI=1S/C27H15Cl2N3O7/c1-39-27(38)19(24(35)26(37)31-16-8-6-11(28)10-15(16)29)21-25(36)32-20-17(30-21)9-7-14-18(20)23(34)13-5-3-2-4-12(13)22(14)33/h2-10,19H,1H3,(H,31,37)(H,32,36)/t19-/m1/s1
• InChIKey: UZQWUGZYDSNYIT-LJQANCHMSA-N
• XLogP: 3.47
• TPSA: 152.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.34
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-(2,4-dichloroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate?

The IUPAC name of methyl (2R)-4-(2,4-dichloroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate (CID 124632086) is methyl (2R)-4-(2,4-dichloroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate.

What is the SMILES notation for methyl (2R)-4-(2,4-dichloroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate?

The canonical SMILES for methyl (2R)-4-(2,4-dichloroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate is COC(=O)[C@@H](C(=O)C(=O)Nc1ccc(Cl)cc1Cl)c1nc2ccc3c(c2[nH]c1=O)C(=O)c1ccccc1C3=O.

What is the InChIKey of methyl (2R)-4-(2,4-dichloroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate?

The InChIKey is UZQWUGZYDSNYIT-LJQANCHMSA-N. The full InChI is InChI=1S/C27H15Cl2N3O7/c1-39-27(38)19(24(35)26(37)31-16-8-6-11(28)10-15(16)29)21-25(36)32-20-17(30-21)9-7-14-18(20)23(34)13-5-3-2-4-12(13)22(14)33/h2-10,19H,1H3,(H,31,37)(H,32,36)/t19-/m1/s1.

What are the key properties of methyl (2R)-4-(2,4-dichloroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate?

methyl (2R)-4-(2,4-dichloroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate has a molecular weight of 564.34 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-4-(2,4-dichloroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate is sourced from PubChem (CID 124632086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).