2-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione

C19H8F5NO3 — CID 20686256

IUPAC2-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H8F5NO3/c20-13-11(14(21)16(23)17(24)15(13)22)7-28-25-18(26)9-5-1-3-8-4-2-6-10(12(8)9)19(25)27/h1-6H,7H2
InChIKeyCDYCVBOTHGEBIR-UHFFFAOYSA-N
MW393.27 g/mol
LogP4.26
Rot. Bonds3

About 2-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione

2-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione (PubChem CID 20686256) has the molecular formula C19H8F5NO3 and a molecular weight of 393.27 g/mol. Its IUPAC name is 2-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione
PubChem CID20686256
Molecular FormulaC19H8F5NO3
Molecular Weight393.27 g/mol
Exact Mass393.04
IUPAC Name2-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H8F5NO3/c20-13-11(14(21)16(23)17(24)15(13)22)7-28-25-18(26)9-5-1-3-8-4-2-6-10(12(8)9)19(25)27/h1-6H,7H2
InChIKeyCDYCVBOTHGEBIR-UHFFFAOYSA-N
XLogP4.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione (CID 20686256) is 2-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione?
The InChIKey is CDYCVBOTHGEBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8F5NO3/c20-13-11(14(21)16(23)17(24)15(13)22)7-28-25-18(26)9-5-1-3-8-4-2-6-10(12(8)9)19(25)27/h1-6H,7H2.
What are the key properties of 2-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione?
2-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione has a molecular weight of 393.27 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 20686256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).