(4E)-4-(1-ethoxyethylidene)-8-fluoroisochromene-1,3-dione

C13H11FO4 — CID 58525654

IUPAC(4E)-4-(1-ethoxyethylidene)-8-fluoroisochromene-1,3-dione
SMILESCCO/C(C)=C1/C(=O)OC(=O)c2c(F)cccc21
InChIInChI=1S/C13H11FO4/c1-3-17-7(2)10-8-5-4-6-9(14)11(8)13(16)18-12(10)15/h4-6H,3H2,1-2H3/b10-7+
InChIKeyYVHPSGXRMMUSNG-JXMROGBWSA-N
MW250.22 g/mol
LogP2.29
Rot. Bonds2

About (4E)-4-(1-ethoxyethylidene)-8-fluoroisochromene-1,3-dione

(4E)-4-(1-ethoxyethylidene)-8-fluoroisochromene-1,3-dione (PubChem CID 58525654) has the molecular formula C13H11FO4 and a molecular weight of 250.22 g/mol. Its IUPAC name is (4E)-4-(1-ethoxyethylidene)-8-fluoroisochromene-1,3-dione.

Molecular Properties

Compound Name(4E)-4-(1-ethoxyethylidene)-8-fluoroisochromene-1,3-dione
PubChem CID58525654
Molecular FormulaC13H11FO4
Molecular Weight250.22 g/mol
Exact Mass250.06
IUPAC Name(4E)-4-(1-ethoxyethylidene)-8-fluoroisochromene-1,3-dione
SMILESCCO/C(C)=C1/C(=O)OC(=O)c2c(F)cccc21
InChIInChI=1S/C13H11FO4/c1-3-17-7(2)10-8-5-4-6-9(14)11(8)13(16)18-12(10)15/h4-6H,3H2,1-2H3/b10-7+
InChIKeyYVHPSGXRMMUSNG-JXMROGBWSA-N
XLogP2.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(1-ethoxyethylidene)-8-fluoroisochromene-1,3-dione?
The IUPAC name of (4E)-4-(1-ethoxyethylidene)-8-fluoroisochromene-1,3-dione (CID 58525654) is (4E)-4-(1-ethoxyethylidene)-8-fluoroisochromene-1,3-dione.
What is the SMILES notation for (4E)-4-(1-ethoxyethylidene)-8-fluoroisochromene-1,3-dione?
The canonical SMILES for (4E)-4-(1-ethoxyethylidene)-8-fluoroisochromene-1,3-dione is CCO/C(C)=C1/C(=O)OC(=O)c2c(F)cccc21.
What is the InChIKey of (4E)-4-(1-ethoxyethylidene)-8-fluoroisochromene-1,3-dione?
The InChIKey is YVHPSGXRMMUSNG-JXMROGBWSA-N. The full InChI is InChI=1S/C13H11FO4/c1-3-17-7(2)10-8-5-4-6-9(14)11(8)13(16)18-12(10)15/h4-6H,3H2,1-2H3/b10-7+.
What are the key properties of (4E)-4-(1-ethoxyethylidene)-8-fluoroisochromene-1,3-dione?
(4E)-4-(1-ethoxyethylidene)-8-fluoroisochromene-1,3-dione has a molecular weight of 250.22 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(1-ethoxyethylidene)-8-fluoroisochromene-1,3-dione is sourced from PubChem (CID 58525654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).