methyl 4-[4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate

C12H10F2O5 — CID 17024669

IUPACmethyl 4-[4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H10F2O5/c1-18-11(17)10(16)6-9(15)7-2-4-8(5-3-7)19-12(13)14/h2-5,12H,6H2,1H3
InChIKeyIQSRGGMRZAEQNE-UHFFFAOYSA-N
MW272.20 g/mol
LogP1.60
Rot. Bonds6

About methyl 4-[4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate

methyl 4-[4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate (PubChem CID 17024669) has the molecular formula C12H10F2O5 and a molecular weight of 272.20 g/mol. Its IUPAC name is methyl 4-[4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate
PubChem CID17024669
Molecular FormulaC12H10F2O5
Molecular Weight272.20 g/mol
Exact Mass272.05
IUPAC Namemethyl 4-[4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H10F2O5/c1-18-11(17)10(16)6-9(15)7-2-4-8(5-3-7)19-12(13)14/h2-5,12H,6H2,1H3
InChIKeyIQSRGGMRZAEQNE-UHFFFAOYSA-N
XLogP1.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.20
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-(4-ethoxyphenyl)-2,4-dioxobutanoate
CID 3803733
methyl 1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]cyclopentane-1-carboxylate
CID 58304059
1-[4-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropane-1,3-dione
CID 18175410
propan-2-yl 4-[2-[4-(difluoromethoxy)phenyl]-2-oxoethoxy]benzoate
CID 55664888
[2-(methylamino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569623
4,4-difluoro-1-(4-methoxyphenyl)butane-1,3-dione
CID 2782518
4-[2-[4-(difluoromethoxy)phenyl]-2-oxoethoxy]benzamide
CID 7931593
[(2S)-3-[4-(difluoromethoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium
CID 2341976
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612428
ethyl 4-[2-chloro-4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate
CID 118514710
methyl 3-[[4-(difluoromethoxy)benzoyl]-methylamino]propanoate
CID 61032347
1-[4-(difluoromethoxy)phenyl]-3-methylbutan-1-one;pentan-2-one
CID 160941742

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate?
The IUPAC name of methyl 4-[4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate (CID 17024669) is methyl 4-[4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-[4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-[4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate is COC(=O)C(=O)CC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of methyl 4-[4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate?
The InChIKey is IQSRGGMRZAEQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2O5/c1-18-11(17)10(16)6-9(15)7-2-4-8(5-3-7)19-12(13)14/h2-5,12H,6H2,1H3.
What are the key properties of methyl 4-[4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate?
methyl 4-[4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate has a molecular weight of 272.20 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate is sourced from PubChem (CID 17024669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).