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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Related Compounds

4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
CID 159533939
12-hydroxy-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone
CID 57145576
5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione
CID 102372125
benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
CID 159673650
7,12-dioxatetracyclo[12.3.1.02,9.05,10]octadeca-1(18),2(9),3,5(10),14,16-hexaene-6,8,11,13-tetrone
CID 56628669
5-[4-(trifluoromethyl)phenyl]-2-benzofuran-1,3-dione
CID 89288630
5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 131738135
5-fluoro-2-benzofuran-1,3-dione
CID 159746884
5-[(1,3-dioxo-2-benzofuran-5-yl)-bis(trifluoromethyl)-λ4-sulfanyl]-2-benzofuran-1,3-dione
CID 88865794
1,11-difluoro-5,16-dioxaheptacyclo[9.9.6.02,10.03,7.012,20.014,18.021,26]hexacosa-2(10),3(7),8,12(20),13,18,21,23,25-nonaene-4,6,15,17-tetrone
CID 146318556
5-(4,5-dihydro-1,3-oxazol-2-yl)-2-benzofuran-1,3-dione
CID 174772569
4,5-difluoro-2-benzofuran-1,3-dione
CID 15106096

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).