[3,3-difluoro-2-(2-methoxyethoxymethoxy)-1-phenylprop-2-enyl] 2-methoxyacetate

C16H20F2O6 — CID 15828580

IUPAC[3,3-difluoro-2-(2-methoxyethoxymethoxy)-1-phenylprop-2-enyl] 2-methoxyacetate
SMILESCOCCOCOC(=C(F)F)C(OC(=O)COC)c1ccccc1
InChIInChI=1S/C16H20F2O6/c1-20-8-9-22-11-23-15(16(17)18)14(24-13(19)10-21-2)12-6-4-3-5-7-12/h3-7,14H,8-11H2,1-2H3
InChIKeyRSEUYEPLLMXDMH-UHFFFAOYSA-N
MW346.33 g/mol
LogP2.66
Rot. Bonds11

About [3,3-difluoro-2-(2-methoxyethoxymethoxy)-1-phenylprop-2-enyl] 2-methoxyacetate

[3,3-difluoro-2-(2-methoxyethoxymethoxy)-1-phenylprop-2-enyl] 2-methoxyacetate (PubChem CID 15828580) has the molecular formula C16H20F2O6 and a molecular weight of 346.33 g/mol. Its IUPAC name is [3,3-difluoro-2-(2-methoxyethoxymethoxy)-1-phenylprop-2-enyl] 2-methoxyacetate.

Molecular Properties

Compound Name[3,3-difluoro-2-(2-methoxyethoxymethoxy)-1-phenylprop-2-enyl] 2-methoxyacetate
PubChem CID15828580
Molecular FormulaC16H20F2O6
Molecular Weight346.33 g/mol
Exact Mass346.12
IUPAC Name[3,3-difluoro-2-(2-methoxyethoxymethoxy)-1-phenylprop-2-enyl] 2-methoxyacetate
SMILESCOCCOCOC(=C(F)F)C(OC(=O)COC)c1ccccc1
InChIInChI=1S/C16H20F2O6/c1-20-8-9-22-11-23-15(16(17)18)14(24-13(19)10-21-2)12-6-4-3-5-7-12/h3-7,14H,8-11H2,1-2H3
InChIKeyRSEUYEPLLMXDMH-UHFFFAOYSA-N
XLogP2.66
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,2-Ethanediol, 1-phenyl-, 1,2-diacetate
CID 95008
1,2-Propanediol, 3-benzyloxy-1,2-diacetyl-
CID 114563
Methyl 2-(benzyloxy)propanoate
CID 561764
[[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-phenylmethyl] 2-methoxyacetate
CID 11438254
Benzyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
CID 15038810
Benzyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate
CID 15938555
Acetic acid alpha-(trifluoromethyl)benzyl ester
CID 11830905
(4R)-4-(2,2-difluoro-1-phenylmethoxybut-3-enyl)-2,2-dimethyl-1,3-dioxolane
CID 12115894
1-Phenylethyl trifluoroacetate
CID 12886238
(2-Fluoro-1-phenylethyl) 2,2,2-trifluoroacetate
CID 21732824
Acetoxyacetic acid, phenylmethyl ester
CID 533041
2,6-Difluoro-alpha-methylbenzyl alcohol, acetate
CID 91716791

Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-2-(2-methoxyethoxymethoxy)-1-phenylprop-2-enyl] 2-methoxyacetate?
The IUPAC name of [3,3-difluoro-2-(2-methoxyethoxymethoxy)-1-phenylprop-2-enyl] 2-methoxyacetate (CID 15828580) is [3,3-difluoro-2-(2-methoxyethoxymethoxy)-1-phenylprop-2-enyl] 2-methoxyacetate.
What is the SMILES notation for [3,3-difluoro-2-(2-methoxyethoxymethoxy)-1-phenylprop-2-enyl] 2-methoxyacetate?
The canonical SMILES for [3,3-difluoro-2-(2-methoxyethoxymethoxy)-1-phenylprop-2-enyl] 2-methoxyacetate is COCCOCOC(=C(F)F)C(OC(=O)COC)c1ccccc1.
What is the InChIKey of [3,3-difluoro-2-(2-methoxyethoxymethoxy)-1-phenylprop-2-enyl] 2-methoxyacetate?
The InChIKey is RSEUYEPLLMXDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2O6/c1-20-8-9-22-11-23-15(16(17)18)14(24-13(19)10-21-2)12-6-4-3-5-7-12/h3-7,14H,8-11H2,1-2H3.
What are the key properties of [3,3-difluoro-2-(2-methoxyethoxymethoxy)-1-phenylprop-2-enyl] 2-methoxyacetate?
[3,3-difluoro-2-(2-methoxyethoxymethoxy)-1-phenylprop-2-enyl] 2-methoxyacetate has a molecular weight of 346.33 g/mol, XLogP of 2.66, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-2-(2-methoxyethoxymethoxy)-1-phenylprop-2-enyl] 2-methoxyacetate is sourced from PubChem (CID 15828580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).