ethyl 4-(2-fluorophenyl)-2,3-dioxobutanoate

C12H11FO4 — CID 67469685

IUPACethyl 4-(2-fluorophenyl)-2,3-dioxobutanoate
SMILESCCOC(=O)C(=O)C(=O)Cc1ccccc1F
InChIInChI=1S/C12H11FO4/c1-2-17-12(16)11(15)10(14)7-8-5-3-4-6-9(8)13/h3-6H,2,7H2,1H3
InChIKeyIEWRQSFVRVWPIB-UHFFFAOYSA-N
MW238.21 g/mol
LogP1.07
Rot. Bonds5

About ethyl 4-(2-fluorophenyl)-2,3-dioxobutanoate

ethyl 4-(2-fluorophenyl)-2,3-dioxobutanoate (PubChem CID 67469685) has the molecular formula C12H11FO4 and a molecular weight of 238.21 g/mol. Its IUPAC name is ethyl 4-(2-fluorophenyl)-2,3-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-fluorophenyl)-2,3-dioxobutanoate
PubChem CID67469685
Molecular FormulaC12H11FO4
Molecular Weight238.21 g/mol
Exact Mass238.06
IUPAC Nameethyl 4-(2-fluorophenyl)-2,3-dioxobutanoate
SMILESCCOC(=O)C(=O)C(=O)Cc1ccccc1F
InChIInChI=1S/C12H11FO4/c1-2-17-12(16)11(15)10(14)7-8-5-3-4-6-9(8)13/h3-6H,2,7H2,1H3
InChIKeyIEWRQSFVRVWPIB-UHFFFAOYSA-N
XLogP1.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-fluorophenyl)-2,3-dioxobutanoate?
The IUPAC name of ethyl 4-(2-fluorophenyl)-2,3-dioxobutanoate (CID 67469685) is ethyl 4-(2-fluorophenyl)-2,3-dioxobutanoate.
What is the SMILES notation for ethyl 4-(2-fluorophenyl)-2,3-dioxobutanoate?
The canonical SMILES for ethyl 4-(2-fluorophenyl)-2,3-dioxobutanoate is CCOC(=O)C(=O)C(=O)Cc1ccccc1F.
What is the InChIKey of ethyl 4-(2-fluorophenyl)-2,3-dioxobutanoate?
The InChIKey is IEWRQSFVRVWPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO4/c1-2-17-12(16)11(15)10(14)7-8-5-3-4-6-9(8)13/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 4-(2-fluorophenyl)-2,3-dioxobutanoate?
ethyl 4-(2-fluorophenyl)-2,3-dioxobutanoate has a molecular weight of 238.21 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-fluorophenyl)-2,3-dioxobutanoate is sourced from PubChem (CID 67469685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).