(2,3,4,5,6-pentafluorophenyl) 2-(5-acetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate

C22H11F5N2O5 — CID 87782656

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-(5-acetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate
SMILESCC(=O)Nc1cc2c3c(cccc3c1)C(=O)N(CC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C2=O
InChIInChI=1S/C22H11F5N2O5/c1-8(30)28-10-5-9-3-2-4-11-14(9)12(6-10)22(33)29(21(11)32)7-13(31)34-20-18(26)16(24)15(23)17(25)19(20)27/h2-6H,7H2,1H3,(H,28,30)
InChIKeyRNYHABGYQKCNRT-UHFFFAOYSA-N
MW478.33 g/mol
LogP3.70
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) 2-(5-acetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate

(2,3,4,5,6-pentafluorophenyl) 2-(5-acetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate (PubChem CID 87782656) has the molecular formula C22H11F5N2O5 and a molecular weight of 478.33 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-(5-acetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-(5-acetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate
PubChem CID87782656
Molecular FormulaC22H11F5N2O5
Molecular Weight478.33 g/mol
Exact Mass478.06
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-(5-acetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate
SMILESCC(=O)Nc1cc2c3c(cccc3c1)C(=O)N(CC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C2=O
InChIInChI=1S/C22H11F5N2O5/c1-8(30)28-10-5-9-3-2-4-11-14(9)12(6-10)22(33)29(21(11)32)7-13(31)34-20-18(26)16(24)15(23)17(25)19(20)27/h2-6H,7H2,1H3,(H,28,30)
InChIKeyRNYHABGYQKCNRT-UHFFFAOYSA-N
XLogP3.70
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(5-acetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(5-acetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate (CID 87782656) is (2,3,4,5,6-pentafluorophenyl) 2-(5-acetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-(5-acetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-(5-acetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate is CC(=O)Nc1cc2c3c(cccc3c1)C(=O)N(CC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C2=O.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-(5-acetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate?
The InChIKey is RNYHABGYQKCNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F5N2O5/c1-8(30)28-10-5-9-3-2-4-11-14(9)12(6-10)22(33)29(21(11)32)7-13(31)34-20-18(26)16(24)15(23)17(25)19(20)27/h2-6H,7H2,1H3,(H,28,30).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-(5-acetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate?
(2,3,4,5,6-pentafluorophenyl) 2-(5-acetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate has a molecular weight of 478.33 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-(5-acetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate is sourced from PubChem (CID 87782656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).