6-phenoxybenzo[de]isoquinoline-1,3-dione

C18H11NO3 — CID 122429678

IUPAC6-phenoxybenzo[de]isoquinoline-1,3-dione
SMILESO=C1NC(=O)c2ccc(Oc3ccccc3)c3cccc1c23
InChIInChI=1S/C18H11NO3/c20-17-13-8-4-7-12-15(22-11-5-2-1-3-6-11)10-9-14(16(12)13)18(21)19-17/h1-10H,(H,19,20,21)
InChIKeyBGROLMRVMPOKQP-UHFFFAOYSA-N
MW289.29 g/mol
LogP3.52
Rot. Bonds2

About 6-phenoxybenzo[de]isoquinoline-1,3-dione

6-phenoxybenzo[de]isoquinoline-1,3-dione (PubChem CID 122429678) has the molecular formula C18H11NO3 and a molecular weight of 289.29 g/mol. Its IUPAC name is 6-phenoxybenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-phenoxybenzo[de]isoquinoline-1,3-dione
PubChem CID122429678
Molecular FormulaC18H11NO3
Molecular Weight289.29 g/mol
Exact Mass289.07
IUPAC Name6-phenoxybenzo[de]isoquinoline-1,3-dione
SMILESO=C1NC(=O)c2ccc(Oc3ccccc3)c3cccc1c23
InChIInChI=1S/C18H11NO3/c20-17-13-8-4-7-12-15(22-11-5-2-1-3-6-11)10-9-14(16(12)13)18(21)19-17/h1-10H,(H,19,20,21)
InChIKeyBGROLMRVMPOKQP-UHFFFAOYSA-N
XLogP3.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-phenoxybenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-phenoxybenzo[de]isoquinoline-1,3-dione (CID 122429678) is 6-phenoxybenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-phenoxybenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-phenoxybenzo[de]isoquinoline-1,3-dione is O=C1NC(=O)c2ccc(Oc3ccccc3)c3cccc1c23.
What is the InChIKey of 6-phenoxybenzo[de]isoquinoline-1,3-dione?
The InChIKey is BGROLMRVMPOKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO3/c20-17-13-8-4-7-12-15(22-11-5-2-1-3-6-11)10-9-14(16(12)13)18(21)19-17/h1-10H,(H,19,20,21).
What are the key properties of 6-phenoxybenzo[de]isoquinoline-1,3-dione?
6-phenoxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 289.29 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenoxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 122429678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).