1-O-(2,4-difluorophenyl) 3-O-ethyl 2-ethylpropanedioate

C13H14F2O4 — CID 170923141

IUPAC1-O-(2,4-difluorophenyl) 3-O-ethyl 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)Oc1ccc(F)cc1F
InChIInChI=1S/C13H14F2O4/c1-3-9(12(16)18-4-2)13(17)19-11-6-5-8(14)7-10(11)15/h5-7,9H,3-4H2,1-2H3
InChIKeyJXHKHWOQGRKVNR-UHFFFAOYSA-N
MW272.25 g/mol
LogP2.46
Rot. Bonds5

About 1-O-(2,4-difluorophenyl) 3-O-ethyl 2-ethylpropanedioate

1-O-(2,4-difluorophenyl) 3-O-ethyl 2-ethylpropanedioate (PubChem CID 170923141) has the molecular formula C13H14F2O4 and a molecular weight of 272.25 g/mol. Its IUPAC name is 1-O-(2,4-difluorophenyl) 3-O-ethyl 2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-(2,4-difluorophenyl) 3-O-ethyl 2-ethylpropanedioate
PubChem CID170923141
Molecular FormulaC13H14F2O4
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name1-O-(2,4-difluorophenyl) 3-O-ethyl 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)Oc1ccc(F)cc1F
InChIInChI=1S/C13H14F2O4/c1-3-9(12(16)18-4-2)13(17)19-11-6-5-8(14)7-10(11)15/h5-7,9H,3-4H2,1-2H3
InChIKeyJXHKHWOQGRKVNR-UHFFFAOYSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 3-O-(2,3,4-trifluorophenyl) 2-ethylpropanedioate
CID 174398828
(2,4-difluorophenyl) propanoate
CID 18525986
1-O-ethyl 3-O-(2-propan-2-ylphenyl) 2-ethylpropanedioate
CID 66887203
ethyl (E)-4-bromo-3-(2,4-difluorophenoxy)but-2-enoate
CID 121003530
ethyl 4-(2-chloro-4-fluorophenyl)-2-ethyl-3-oxobutanoate
CID 63038093
ethyl 2-chloro-2-(2,4-difluorophenyl)acetate
CID 62224736
(2,4-difluorophenyl) 4-propylbenzoate
CID 23391163
[2-fluoro-4-(3-fluorophenyl)phenyl] (2S)-2-methylbutanoate
CID 54290430
ethyl 2-[2-(2-aminoethyl)-4-fluorophenoxy]butanoate
CID 107700382
ethyl 3-(2,4-difluorophenyl)-2-formamido-3-hydroxypropanoate
CID 66205926
bis(2,3,4,5,6-pentafluorophenyl) 2-ethylpropanedioate
CID 130209958
1-O-ethyl 3-O-methyl 2-[2-(2,4-difluorophenyl)prop-2-enyl]propanedioate
CID 121307550

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,4-difluorophenyl) 3-O-ethyl 2-ethylpropanedioate?
The IUPAC name of 1-O-(2,4-difluorophenyl) 3-O-ethyl 2-ethylpropanedioate (CID 170923141) is 1-O-(2,4-difluorophenyl) 3-O-ethyl 2-ethylpropanedioate.
What is the SMILES notation for 1-O-(2,4-difluorophenyl) 3-O-ethyl 2-ethylpropanedioate?
The canonical SMILES for 1-O-(2,4-difluorophenyl) 3-O-ethyl 2-ethylpropanedioate is CCOC(=O)C(CC)C(=O)Oc1ccc(F)cc1F.
What is the InChIKey of 1-O-(2,4-difluorophenyl) 3-O-ethyl 2-ethylpropanedioate?
The InChIKey is JXHKHWOQGRKVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O4/c1-3-9(12(16)18-4-2)13(17)19-11-6-5-8(14)7-10(11)15/h5-7,9H,3-4H2,1-2H3.
What are the key properties of 1-O-(2,4-difluorophenyl) 3-O-ethyl 2-ethylpropanedioate?
1-O-(2,4-difluorophenyl) 3-O-ethyl 2-ethylpropanedioate has a molecular weight of 272.25 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,4-difluorophenyl) 3-O-ethyl 2-ethylpropanedioate is sourced from PubChem (CID 170923141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).