5-(1,3-dioxo-2-benzofuran-5-yl)-4-(2-fluoroethyl)-2-benzofuran-1,3-dione

C18H9FO6 — CID 171053529

IUPAC5-(1,3-dioxo-2-benzofuran-5-yl)-4-(2-fluoroethyl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(-c3ccc4c(c3CCF)C(=O)OC4=O)ccc21
InChIInChI=1S/C18H9FO6/c19-6-5-10-9(3-4-12-14(10)18(23)25-16(12)21)8-1-2-11-13(7-8)17(22)24-15(11)20/h1-4,7H,5-6H2
InChIKeyRLGKIIAVLVQHQO-UHFFFAOYSA-N
MW340.26 g/mol
LogP2.49
Rot. Bonds3

About 5-(1,3-dioxo-2-benzofuran-5-yl)-4-(2-fluoroethyl)-2-benzofuran-1,3-dione

5-(1,3-dioxo-2-benzofuran-5-yl)-4-(2-fluoroethyl)-2-benzofuran-1,3-dione (PubChem CID 171053529) has the molecular formula C18H9FO6 and a molecular weight of 340.26 g/mol. Its IUPAC name is 5-(1,3-dioxo-2-benzofuran-5-yl)-4-(2-fluoroethyl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(1,3-dioxo-2-benzofuran-5-yl)-4-(2-fluoroethyl)-2-benzofuran-1,3-dione
PubChem CID171053529
Molecular FormulaC18H9FO6
Molecular Weight340.26 g/mol
Exact Mass340.04
IUPAC Name5-(1,3-dioxo-2-benzofuran-5-yl)-4-(2-fluoroethyl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(-c3ccc4c(c3CCF)C(=O)OC4=O)ccc21
InChIInChI=1S/C18H9FO6/c19-6-5-10-9(3-4-12-14(10)18(23)25-16(12)21)8-1-2-11-13(7-8)17(22)24-15(11)20/h1-4,7H,5-6H2
InChIKeyRLGKIIAVLVQHQO-UHFFFAOYSA-N
XLogP2.49
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxo-2-benzofuran-5-yl)-4-(2-fluoroethyl)-2-benzofuran-1,3-dione?
The IUPAC name of 5-(1,3-dioxo-2-benzofuran-5-yl)-4-(2-fluoroethyl)-2-benzofuran-1,3-dione (CID 171053529) is 5-(1,3-dioxo-2-benzofuran-5-yl)-4-(2-fluoroethyl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-(1,3-dioxo-2-benzofuran-5-yl)-4-(2-fluoroethyl)-2-benzofuran-1,3-dione?
The canonical SMILES for 5-(1,3-dioxo-2-benzofuran-5-yl)-4-(2-fluoroethyl)-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(-c3ccc4c(c3CCF)C(=O)OC4=O)ccc21.
What is the InChIKey of 5-(1,3-dioxo-2-benzofuran-5-yl)-4-(2-fluoroethyl)-2-benzofuran-1,3-dione?
The InChIKey is RLGKIIAVLVQHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9FO6/c19-6-5-10-9(3-4-12-14(10)18(23)25-16(12)21)8-1-2-11-13(7-8)17(22)24-15(11)20/h1-4,7H,5-6H2.
What are the key properties of 5-(1,3-dioxo-2-benzofuran-5-yl)-4-(2-fluoroethyl)-2-benzofuran-1,3-dione?
5-(1,3-dioxo-2-benzofuran-5-yl)-4-(2-fluoroethyl)-2-benzofuran-1,3-dione has a molecular weight of 340.26 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxo-2-benzofuran-5-yl)-4-(2-fluoroethyl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 171053529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).