2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione

C30H26N2O6 — CID 118670345

About 2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione

2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione (PubChem CID 118670345) has the molecular formula C30H26N2O6 and a molecular weight of 510.55 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione
• PubChem CID: 118670345
• Molecular Formula: C30H26N2O6
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.18
• IUPAC Name: 2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione
• SMILES: CC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc3c(Oc4ccc(O)cc4[N+](=O)[O-])ccc(c23)C1=O
• InChI: InChI=1S/C30H26N2O6/c1-16(2)19-7-5-8-20(17(3)4)28(19)31-29(34)22-10-6-9-21-25(14-12-23(27(21)22)30(31)35)38-26-13-11-18(33)15-24(26)32(36)37/h5-17,33H,1-4H3
• InChIKey: QYJILARIZHSSOX-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 109.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
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-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione (CID 118670345) is 2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione is CC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc3c(Oc4ccc(O)cc4[N+](=O)[O-])ccc(c23)C1=O.

What is the InChIKey of 2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione?

The InChIKey is QYJILARIZHSSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O6/c1-16(2)19-7-5-8-20(17(3)4)28(19)31-29(34)22-10-6-9-21-25(14-12-23(27(21)22)30(31)35)38-26-13-11-18(33)15-24(26)32(36)37/h5-17,33H,1-4H3.

What are the key properties of 2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione?

2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione has a molecular weight of 510.55 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 118670345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).