4-(2-fluoroethoxy)-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid

C9H7FO5 — CID 146469308

IUPAC4-(2-fluoroethoxy)-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(=O)C(OCCF)=CC1=O
InChIInChI=1S/C9H7FO5/c10-1-2-15-8-4-6(11)5(9(13)14)3-7(8)12/h3-4H,1-2H2,(H,13,14)
InChIKeyGUQFPAFJQULPER-UHFFFAOYSA-N
MW214.15 g/mol
LogP0.02
Rot. Bonds4

About 4-(2-fluoroethoxy)-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid

4-(2-fluoroethoxy)-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 146469308) has the molecular formula C9H7FO5 and a molecular weight of 214.15 g/mol. Its IUPAC name is 4-(2-fluoroethoxy)-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-fluoroethoxy)-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid
PubChem CID146469308
Molecular FormulaC9H7FO5
Molecular Weight214.15 g/mol
Exact Mass214.03
IUPAC Name4-(2-fluoroethoxy)-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(=O)C(OCCF)=CC1=O
InChIInChI=1S/C9H7FO5/c10-1-2-15-8-4-6(11)5(9(13)14)3-7(8)12/h3-4H,1-2H2,(H,13,14)
InChIKeyGUQFPAFJQULPER-UHFFFAOYSA-N
XLogP0.02
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.15
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 4-(2-fluoroethoxy)-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethoxy)-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid?
The IUPAC name of 4-(2-fluoroethoxy)-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid (CID 146469308) is 4-(2-fluoroethoxy)-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-(2-fluoroethoxy)-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid?
The canonical SMILES for 4-(2-fluoroethoxy)-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid is O=C(O)C1=CC(=O)C(OCCF)=CC1=O.
What is the InChIKey of 4-(2-fluoroethoxy)-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid?
The InChIKey is GUQFPAFJQULPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO5/c10-1-2-15-8-4-6(11)5(9(13)14)3-7(8)12/h3-4H,1-2H2,(H,13,14).
What are the key properties of 4-(2-fluoroethoxy)-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid?
4-(2-fluoroethoxy)-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 214.15 g/mol, XLogP of 0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethoxy)-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 146469308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).