4-[3-ethenyl-5-(1,3-oxazol-5-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one

C29H23N5O5 — CID 69161624

About 4-[3-ethenyl-5-(1,3-oxazol-5-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one

4-[3-ethenyl-5-(1,3-oxazol-5-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one (PubChem CID 69161624) has the molecular formula C29H23N5O5 and a molecular weight of 521.53 g/mol. Its IUPAC name is 4-[3-ethenyl-5-(1,3-oxazol-5-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[3-ethenyl-5-(1,3-oxazol-5-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
• PubChem CID: 69161624
• Molecular Formula: C29H23N5O5
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.17
• IUPAC Name: 4-[3-ethenyl-5-(1,3-oxazol-5-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
• SMILES: C=Cc1cc(-c2cnco2)cc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1
• InChI: InChI=1S/C29H23N5O5/c1-2-19-13-20(27-17-30-18-39-27)15-21(14-19)28-23-5-3-4-6-24(23)29(35)33(31-28)26-16-22(7-8-25(26)34(36)37)32-9-11-38-12-10-32/h2-8,13-18H,1,9-12H2
• InChIKey: KJWWVFJSLWMIFR-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 116.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(1,3-oxazol-5-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?

The IUPAC name of 4-[3-ethenyl-5-(1,3-oxazol-5-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one (CID 69161624) is 4-[3-ethenyl-5-(1,3-oxazol-5-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one.

What is the SMILES notation for 4-[3-ethenyl-5-(1,3-oxazol-5-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?

The canonical SMILES for 4-[3-ethenyl-5-(1,3-oxazol-5-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one is C=Cc1cc(-c2cnco2)cc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1.

What is the InChIKey of 4-[3-ethenyl-5-(1,3-oxazol-5-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?

The InChIKey is KJWWVFJSLWMIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O5/c1-2-19-13-20(27-17-30-18-39-27)15-21(14-19)28-23-5-3-4-6-24(23)29(35)33(31-28)26-16-22(7-8-25(26)34(36)37)32-9-11-38-12-10-32/h2-8,13-18H,1,9-12H2.

What are the key properties of 4-[3-ethenyl-5-(1,3-oxazol-5-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?

4-[3-ethenyl-5-(1,3-oxazol-5-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one has a molecular weight of 521.53 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-ethenyl-5-(1,3-oxazol-5-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one is sourced from PubChem (CID 69161624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).