4-(3-ethenyl-5-pyridin-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one

C31H25N5O4 — CID 69160195

About 4-(3-ethenyl-5-pyridin-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one

4-(3-ethenyl-5-pyridin-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one (PubChem CID 69160195) has the molecular formula C31H25N5O4 and a molecular weight of 531.57 g/mol. Its IUPAC name is 4-(3-ethenyl-5-pyridin-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one.

Molecular Properties

• Compound Name: 4-(3-ethenyl-5-pyridin-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
• PubChem CID: 69160195
• Molecular Formula: C31H25N5O4
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.19
• IUPAC Name: 4-(3-ethenyl-5-pyridin-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
• SMILES: C=Cc1cc(-c2ccccn2)cc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1
• InChI: InChI=1S/C31H25N5O4/c1-2-21-17-22(27-9-5-6-12-32-27)19-23(18-21)30-25-7-3-4-8-26(25)31(37)35(33-30)29-20-24(10-11-28(29)36(38)39)34-13-15-40-16-14-34/h2-12,17-20H,1,13-16H2
• InChIKey: XWTFYUMGAZHUNL-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 103.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	5.50
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-ethenyl-5-pyridin-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?

The IUPAC name of 4-(3-ethenyl-5-pyridin-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one (CID 69160195) is 4-(3-ethenyl-5-pyridin-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one.

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

The canonical SMILES for 4-(3-ethenyl-5-pyridin-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one is C=Cc1cc(-c2ccccn2)cc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1.

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

The InChIKey is XWTFYUMGAZHUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O4/c1-2-21-17-22(27-9-5-6-12-32-27)19-23(18-21)30-25-7-3-4-8-26(25)31(37)35(33-30)29-20-24(10-11-28(29)36(38)39)34-13-15-40-16-14-34/h2-12,17-20H,1,13-16H2.

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

4-(3-ethenyl-5-pyridin-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one has a molecular weight of 531.57 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-ethenyl-5-pyridin-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one is sourced from PubChem (CID 69160195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).