ethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate

C12H10F2O4 — CID 603034

IUPACethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H10F2O4/c1-2-18-12(17)11(16)6-10(15)8-4-3-7(13)5-9(8)14/h3-5H,2,6H2,1H3
InChIKeyGNBIDWSDQWXBSW-UHFFFAOYSA-N
MW256.20 g/mol
LogP1.67
Rot. Bonds5

About ethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate

ethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate (PubChem CID 603034) has the molecular formula C12H10F2O4 and a molecular weight of 256.20 g/mol. Its IUPAC name is ethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate
PubChem CID603034
Molecular FormulaC12H10F2O4
Molecular Weight256.20 g/mol
Exact Mass256.05
IUPAC Nameethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H10F2O4/c1-2-18-12(17)11(16)6-10(15)8-4-3-7(13)5-9(8)14/h3-5H,2,6H2,1H3
InChIKeyGNBIDWSDQWXBSW-UHFFFAOYSA-N
XLogP1.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.20
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
ethyl 2-(2,4-difluorophenyl)-2-hydroxyiminoacetate
CID 72579109
ethyl 4-(5-fluoro-2-phenylmethoxyphenyl)-2,4-dioxobutanoate
CID 164853346
ethyl 4-(5-chloro-2-methylphenyl)-2,4-dioxobutanoate
CID 90277033
1-(2,4-difluorophenyl)-2-(ethylamino)ethanone
CID 82282170
1-(2,4-difluorophenyl)-4-methylpentane-1,3-dione
CID 63319815
1-(2,4-difluorophenyl)-2-(2-ethoxyethoxy)ethanone
CID 43798375
ethyl 4-(3-bromo-4-fluorophenyl)-2,4-dioxobutanoate
CID 62915178
ethyl 4-(4-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-2,4-dioxobutanoate
CID 155686027
1-(2,4-difluorophenyl)octane-1,3-dione
CID 43321124
ethyl 4-[2-chloro-4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate
CID 118514710
2-bromo-1-(2,4-difluorophenyl)ethanone
CID 2774185

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate (CID 603034) is ethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)c1ccc(F)cc1F.
What is the InChIKey of ethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate?
The InChIKey is GNBIDWSDQWXBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2O4/c1-2-18-12(17)11(16)6-10(15)8-4-3-7(13)5-9(8)14/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate?
ethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate has a molecular weight of 256.20 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate is sourced from PubChem (CID 603034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).