8-[4-[(dimethylamino)methyl]phenyl]-1-(4-nitrophenyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one

C31H24N4O4 — CID 59535743

About 8-[4-[(dimethylamino)methyl]phenyl]-1-(4-nitrophenyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one

8-[4-[(dimethylamino)methyl]phenyl]-1-(4-nitrophenyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one (PubChem CID 59535743) has the molecular formula C31H24N4O4 and a molecular weight of 516.56 g/mol. Its IUPAC name is 8-[4-[(dimethylamino)methyl]phenyl]-1-(4-nitrophenyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 8-[4-[(dimethylamino)methyl]phenyl]-1-(4-nitrophenyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one
• PubChem CID: 59535743
• Molecular Formula: C31H24N4O4
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.18
• IUPAC Name: 8-[4-[(dimethylamino)methyl]phenyl]-1-(4-nitrophenyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one
• SMILES: CN(C)Cc1ccc(-c2ccc3oc4c(-c5ccccc5)nc(=O)n(-c5ccc([N+](=O)[O-])cc5)c4c3c2)cc1
• InChI: InChI=1S/C31H24N4O4/c1-33(2)19-20-8-10-21(11-9-20)23-12-17-27-26(18-23)29-30(39-27)28(22-6-4-3-5-7-22)32-31(36)34(29)24-13-15-25(16-14-24)35(37)38/h3-18H,19H2,1-2H3
• InChIKey: KXKINYGMUJSNFZ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 94.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 8-[4-[(dimethylamino)methyl]phenyl]-1-(4-nitrophenyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?

The IUPAC name of 8-[4-[(dimethylamino)methyl]phenyl]-1-(4-nitrophenyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one (CID 59535743) is 8-[4-[(dimethylamino)methyl]phenyl]-1-(4-nitrophenyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one.

What is the SMILES notation for 8-[4-[(dimethylamino)methyl]phenyl]-1-(4-nitrophenyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?

The canonical SMILES for 8-[4-[(dimethylamino)methyl]phenyl]-1-(4-nitrophenyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one is CN(C)Cc1ccc(-c2ccc3oc4c(-c5ccccc5)nc(=O)n(-c5ccc([N+](=O)[O-])cc5)c4c3c2)cc1.

What is the InChIKey of 8-[4-[(dimethylamino)methyl]phenyl]-1-(4-nitrophenyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?

The InChIKey is KXKINYGMUJSNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O4/c1-33(2)19-20-8-10-21(11-9-20)23-12-17-27-26(18-23)29-30(39-27)28(22-6-4-3-5-7-22)32-31(36)34(29)24-13-15-25(16-14-24)35(37)38/h3-18H,19H2,1-2H3.

What are the key properties of 8-[4-[(dimethylamino)methyl]phenyl]-1-(4-nitrophenyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?

8-[4-[(dimethylamino)methyl]phenyl]-1-(4-nitrophenyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one has a molecular weight of 516.56 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[(dimethylamino)methyl]phenyl]-1-(4-nitrophenyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 59535743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).