4-(3-acetyl-5-prop-1-en-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one

C29H26N4O5 — CID 69162120

About 4-(3-acetyl-5-prop-1-en-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one

4-(3-acetyl-5-prop-1-en-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one (PubChem CID 69162120) has the molecular formula C29H26N4O5 and a molecular weight of 510.55 g/mol. Its IUPAC name is 4-(3-acetyl-5-prop-1-en-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one.

Molecular Properties

• Compound Name: 4-(3-acetyl-5-prop-1-en-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
• PubChem CID: 69162120
• Molecular Formula: C29H26N4O5
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.19
• IUPAC Name: 4-(3-acetyl-5-prop-1-en-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
• SMILES: C=C(C)c1cc(C(C)=O)cc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1
• InChI: InChI=1S/C29H26N4O5/c1-18(2)20-14-21(19(3)34)16-22(15-20)28-24-6-4-5-7-25(24)29(35)32(30-28)27-17-23(8-9-26(27)33(36)37)31-10-12-38-13-11-31/h4-9,14-17H,1,10-13H2,2-3H3
• InChIKey: QNFUMNUCAMZPDB-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 107.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyl-5-prop-1-en-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?

The IUPAC name of 4-(3-acetyl-5-prop-1-en-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one (CID 69162120) is 4-(3-acetyl-5-prop-1-en-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one.

What is the SMILES notation for 4-(3-acetyl-5-prop-1-en-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?

The canonical SMILES for 4-(3-acetyl-5-prop-1-en-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one is C=C(C)c1cc(C(C)=O)cc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1.

What is the InChIKey of 4-(3-acetyl-5-prop-1-en-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?

The InChIKey is QNFUMNUCAMZPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O5/c1-18(2)20-14-21(19(3)34)16-22(15-20)28-24-6-4-5-7-25(24)29(35)32(30-28)27-17-23(8-9-26(27)33(36)37)31-10-12-38-13-11-31/h4-9,14-17H,1,10-13H2,2-3H3.

What are the key properties of 4-(3-acetyl-5-prop-1-en-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?

4-(3-acetyl-5-prop-1-en-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one has a molecular weight of 510.55 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-acetyl-5-prop-1-en-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one is sourced from PubChem (CID 69162120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).