1-O-ethyl 3-O-methyl 2-[2-(2,4-difluorophenyl)prop-2-enyl]propanedioate

C15H16F2O4 — CID 121307550

IUPAC1-O-ethyl 3-O-methyl 2-[2-(2,4-difluorophenyl)prop-2-enyl]propanedioate
SMILESC=C(CC(C(=O)OC)C(=O)OCC)c1ccc(F)cc1F
InChIInChI=1S/C15H16F2O4/c1-4-21-15(19)12(14(18)20-3)7-9(2)11-6-5-10(16)8-13(11)17/h5-6,8,12H,2,4,7H2,1,3H3
InChIKeyAQOMSHRSXYPFLO-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.72
Rot. Bonds6

About 1-O-ethyl 3-O-methyl 2-[2-(2,4-difluorophenyl)prop-2-enyl]propanedioate

1-O-ethyl 3-O-methyl 2-[2-(2,4-difluorophenyl)prop-2-enyl]propanedioate (PubChem CID 121307550) has the molecular formula C15H16F2O4 and a molecular weight of 298.29 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl 2-[2-(2,4-difluorophenyl)prop-2-enyl]propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl 2-[2-(2,4-difluorophenyl)prop-2-enyl]propanedioate
PubChem CID121307550
Molecular FormulaC15H16F2O4
Molecular Weight298.29 g/mol
Exact Mass298.10
IUPAC Name1-O-ethyl 3-O-methyl 2-[2-(2,4-difluorophenyl)prop-2-enyl]propanedioate
SMILESC=C(CC(C(=O)OC)C(=O)OCC)c1ccc(F)cc1F
InChIInChI=1S/C15H16F2O4/c1-4-21-15(19)12(14(18)20-3)7-9(2)11-6-5-10(16)8-13(11)17/h5-6,8,12H,2,4,7H2,1,3H3
InChIKeyAQOMSHRSXYPFLO-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(acetyloxymethyl)-4-(2,4-difluorophenyl)pent-4-enyl] acetate
CID 15238264
diethyl (2S,3S)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate
CID 163497072
[(2R)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enyl] acetate
CID 11043813
1-but-1-en-2-yl-2,4-difluorobenzene
CID 57095622
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
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ethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate
CID 603034
ethyl 2-(2,4-difluorophenyl)-2-hydroxyiminoacetate
CID 72579109
1-O-(2,4-difluorophenyl) 3-O-ethyl 2-ethylpropanedioate
CID 170923141
ethyl 1-(2,4-difluorobenzoyl)cyclopropane-1-carboxylate
CID 14994815
3-(2,4-difluorophenyl)but-3-en-2-ol
CID 23289047
ethyl 2-chloro-2-(2,4-difluorophenyl)acetate
CID 62224736
methyl 2-(5-fluoro-2-methoxybenzoyl)butanoate
CID 116923588

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl 2-[2-(2,4-difluorophenyl)prop-2-enyl]propanedioate?
The IUPAC name of 1-O-ethyl 3-O-methyl 2-[2-(2,4-difluorophenyl)prop-2-enyl]propanedioate (CID 121307550) is 1-O-ethyl 3-O-methyl 2-[2-(2,4-difluorophenyl)prop-2-enyl]propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl 2-[2-(2,4-difluorophenyl)prop-2-enyl]propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-methyl 2-[2-(2,4-difluorophenyl)prop-2-enyl]propanedioate is C=C(CC(C(=O)OC)C(=O)OCC)c1ccc(F)cc1F.
What is the InChIKey of 1-O-ethyl 3-O-methyl 2-[2-(2,4-difluorophenyl)prop-2-enyl]propanedioate?
The InChIKey is AQOMSHRSXYPFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2O4/c1-4-21-15(19)12(14(18)20-3)7-9(2)11-6-5-10(16)8-13(11)17/h5-6,8,12H,2,4,7H2,1,3H3.
What are the key properties of 1-O-ethyl 3-O-methyl 2-[2-(2,4-difluorophenyl)prop-2-enyl]propanedioate?
1-O-ethyl 3-O-methyl 2-[2-(2,4-difluorophenyl)prop-2-enyl]propanedioate has a molecular weight of 298.29 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl 2-[2-(2,4-difluorophenyl)prop-2-enyl]propanedioate is sourced from PubChem (CID 121307550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).