N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]-2-[4-(4-fluorophenyl)-1-oxophthalazin-2-yl]acetamide

C26H15Cl2FN4O4 — CID 44722758

About N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]-2-[4-(4-fluorophenyl)-1-oxophthalazin-2-yl]acetamide

N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]-2-[4-(4-fluorophenyl)-1-oxophthalazin-2-yl]acetamide (PubChem CID 44722758) has the molecular formula C26H15Cl2FN4O4 and a molecular weight of 537.33 g/mol. Its IUPAC name is N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]-2-[4-(4-fluorophenyl)-1-oxophthalazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]-2-[4-(4-fluorophenyl)-1-oxophthalazin-2-yl]acetamide
• PubChem CID: 44722758
• Molecular Formula: C26H15Cl2FN4O4
• Molecular Weight: 537.33 g/mol
• Exact Mass: 536.05
• IUPAC Name: N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]-2-[4-(4-fluorophenyl)-1-oxophthalazin-2-yl]acetamide
• SMILES: O=C(Cn1nc(-c2ccc(F)cc2)c2ccccc2c1=O)N/N=C/c1coc2c(Cl)cc(Cl)cc2c1=O
• InChI: InChI=1S/C26H15Cl2FN4O4/c27-16-9-20-24(35)15(13-37-25(20)21(28)10-16)11-30-31-22(34)12-33-26(36)19-4-2-1-3-18(19)23(32-33)14-5-7-17(29)8-6-14/h1-11,13H,12H2,(H,31,34)/b30-11+
• InChIKey: KUGFITAFLCZWJE-KNBZMSCYSA-N
• XLogP: 4.77
• TPSA: 106.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.33
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]-2-[4-(4-fluorophenyl)-1-oxophthalazin-2-yl]acetamide?

The IUPAC name of N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]-2-[4-(4-fluorophenyl)-1-oxophthalazin-2-yl]acetamide (CID 44722758) is N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]-2-[4-(4-fluorophenyl)-1-oxophthalazin-2-yl]acetamide.

What is the SMILES notation for N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]-2-[4-(4-fluorophenyl)-1-oxophthalazin-2-yl]acetamide?

The canonical SMILES for N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]-2-[4-(4-fluorophenyl)-1-oxophthalazin-2-yl]acetamide is O=C(Cn1nc(-c2ccc(F)cc2)c2ccccc2c1=O)N/N=C/c1coc2c(Cl)cc(Cl)cc2c1=O.

What is the InChIKey of N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]-2-[4-(4-fluorophenyl)-1-oxophthalazin-2-yl]acetamide?

The InChIKey is KUGFITAFLCZWJE-KNBZMSCYSA-N. The full InChI is InChI=1S/C26H15Cl2FN4O4/c27-16-9-20-24(35)15(13-37-25(20)21(28)10-16)11-30-31-22(34)12-33-26(36)19-4-2-1-3-18(19)23(32-33)14-5-7-17(29)8-6-14/h1-11,13H,12H2,(H,31,34)/b30-11+.

What are the key properties of N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]-2-[4-(4-fluorophenyl)-1-oxophthalazin-2-yl]acetamide?

N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]-2-[4-(4-fluorophenyl)-1-oxophthalazin-2-yl]acetamide has a molecular weight of 537.33 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]-2-[4-(4-fluorophenyl)-1-oxophthalazin-2-yl]acetamide is sourced from PubChem (CID 44722758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).