[4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate;[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate

C22H18F8O7 — CID 162135595

IUPAC[4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate;[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(F)c(F)c(CO)c(F)c1F.CC(=O)OCc1c(F)c(F)c(COC(C)=O)c(F)c1F
InChIInChI=1S/C12H10F4O4.C10H8F4O3/c1-5(17)19-3-7-9(13)11(15)8(4-20-6(2)18)12(16)10(7)14;1-4(16)17-3-6-9(13)7(11)5(2-15)8(12)10(6)14/h3-4H2,1-2H3;15H,2-3H2,1H3
InChIKeyZJFVVYMURBOQDF-UHFFFAOYSA-N
MW546.36 g/mol
LogP4.17
Rot. Bonds7

About [4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate;[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate

[4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate;[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate (PubChem CID 162135595) has the molecular formula C22H18F8O7 and a molecular weight of 546.36 g/mol. Its IUPAC name is [4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate;[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate.

Molecular Properties

Compound Name[4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate;[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate
PubChem CID162135595
Molecular FormulaC22H18F8O7
Molecular Weight546.36 g/mol
Exact Mass546.09
IUPAC Name[4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate;[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(F)c(F)c(CO)c(F)c1F.CC(=O)OCc1c(F)c(F)c(COC(C)=O)c(F)c1F
InChIInChI=1S/C12H10F4O4.C10H8F4O3/c1-5(17)19-3-7-9(13)11(15)8(4-20-6(2)18)12(16)10(7)14;1-4(16)17-3-6-9(13)7(11)5(2-15)8(12)10(6)14/h3-4H2,1-2H3;15H,2-3H2,1H3
InChIKeyZJFVVYMURBOQDF-UHFFFAOYSA-N
XLogP4.17
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.36
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methanol
CID 4098835
bis[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate
CID 13186666
(2,6-dibromo-4-fluorophenyl)methyl acetate
CID 67016593
S-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] ethanethioate
CID 14423040
cis-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1R,3R)-3-[(Z)-2-cyanoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88558867
cis-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1R,3R)-3-[(E)-2-cyanoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88558868
(2,3,4,5,6-pentafluorophenyl)methyl butanoate
CID 14205588
2-methoxyethyl (2,3,4,5,6-pentafluorophenyl)methyl carbonate
CID 91727445
3-(acetyloxymethyl)-4-bromo-2,5-difluorobenzoic acid
CID 21220442
(4-fluorophenyl)methyl acetate
CID 14793785
[5-hydroxy-2-(hydroxymethyl)-4,6-dimethyl-3-pyridinyl]methyl acetate
CID 155490226
[4-[(E)-but-2-enyl]-2,3,5,6-tetrafluorophenyl]methanol
CID 12944020

Frequently Asked Questions

What is the IUPAC name of [4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate;[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate?
The IUPAC name of [4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate;[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate (CID 162135595) is [4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate;[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate.
What is the SMILES notation for [4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate;[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate?
The canonical SMILES for [4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate;[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate is CC(=O)OCc1c(F)c(F)c(CO)c(F)c1F.CC(=O)OCc1c(F)c(F)c(COC(C)=O)c(F)c1F.
What is the InChIKey of [4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate;[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate?
The InChIKey is ZJFVVYMURBOQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4O4.C10H8F4O3/c1-5(17)19-3-7-9(13)11(15)8(4-20-6(2)18)12(16)10(7)14;1-4(16)17-3-6-9(13)7(11)5(2-15)8(12)10(6)14/h3-4H2,1-2H3;15H,2-3H2,1H3.
What are the key properties of [4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate;[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate?
[4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate;[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate has a molecular weight of 546.36 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate;[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate is sourced from PubChem (CID 162135595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).