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

C33H16F8N2O6 — CID 54190560

IUPAC2-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione;2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OCC(F)(F)F.O=C1c2cccc3cccc(c23)C(=O)N1OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H8F5NO3.C14H8F3NO3/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;15-14(16,17)7-21-18-12(19)9-5-1-3-8-4-2-6-10(11(8)9)13(18)20/h1-6H,7H2;1-6H,7H2
InChIKeyPIFGYVZCZAMEFQ-UHFFFAOYSA-N
MW688.48 g/mol
LogP7.19
Rot. Bonds5

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

2-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione;2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione (PubChem CID 54190560) has the molecular formula C33H16F8N2O6 and a molecular weight of 688.48 g/mol. Its IUPAC name is 2-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione;2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione;2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione
PubChem CID54190560
Molecular FormulaC33H16F8N2O6
Molecular Weight688.48 g/mol
Exact Mass688.09
IUPAC Name2-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione;2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OCC(F)(F)F.O=C1c2cccc3cccc(c23)C(=O)N1OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H8F5NO3.C14H8F3NO3/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;15-14(16,17)7-21-18-12(19)9-5-1-3-8-4-2-6-10(11(8)9)13(18)20/h1-6H,7H2;1-6H,7H2
InChIKeyPIFGYVZCZAMEFQ-UHFFFAOYSA-N
XLogP7.19
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.48
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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;2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione;2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione (CID 54190560) is 2-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione;2-(2,2,2-trifluoroethoxy)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;2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione;2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1OCC(F)(F)F.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;2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione?
The InChIKey is PIFGYVZCZAMEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8F5NO3.C14H8F3NO3/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;15-14(16,17)7-21-18-12(19)9-5-1-3-8-4-2-6-10(11(8)9)13(18)20/h1-6H,7H2;1-6H,7H2.
What are the key properties of 2-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione;2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione?
2-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione;2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione has a molecular weight of 688.48 g/mol, XLogP of 7.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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;2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 54190560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).