2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione

C29H21N3O5 — CID 17362717

About 2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione

2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 17362717) has the molecular formula C29H21N3O5 and a molecular weight of 491.50 g/mol. Its IUPAC name is 2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione
• PubChem CID: 17362717
• Molecular Formula: C29H21N3O5
• Molecular Weight: 491.50 g/mol
• Exact Mass: 491.15
• IUPAC Name: 2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione
• SMILES: CC(C)(C)c1ccc2oc(-c3ccc(N4C(=O)c5cccc6c([N+](=O)[O-])ccc(c56)C4=O)cc3)nc2c1
• InChI: InChI=1S/C29H21N3O5/c1-29(2,3)17-9-14-24-22(15-17)30-26(37-24)16-7-10-18(11-8-16)31-27(33)20-6-4-5-19-23(32(35)36)13-12-21(25(19)20)28(31)34/h4-15H,1-3H3
• InChIKey: VLOGXEJWOUESEI-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 106.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.50
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione (CID 17362717) is 2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione is CC(C)(C)c1ccc2oc(-c3ccc(N4C(=O)c5cccc6c([N+](=O)[O-])ccc(c56)C4=O)cc3)nc2c1.

What is the InChIKey of 2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione?

The InChIKey is VLOGXEJWOUESEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O5/c1-29(2,3)17-9-14-24-22(15-17)30-26(37-24)16-7-10-18(11-8-16)31-27(33)20-6-4-5-19-23(32(35)36)13-12-21(25(19)20)28(31)34/h4-15H,1-3H3.

What are the key properties of 2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione?

2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 491.50 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 17362717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).