[4-acetyloxy-6-[4-chloro-3-[(2,3-difluoro-4-methylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate

C24H25ClF2O5 — CID 143646952

IUPAC[4-acetyloxy-6-[4-chloro-3-[(2,3-difluoro-4-methylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1CC(OC(C)=O)CC(c2ccc(Cl)c(Cc3ccc(C)c(F)c3F)c2)O1
InChIInChI=1S/C24H25ClF2O5/c1-13-4-5-17(24(27)23(13)26)9-18-8-16(6-7-21(18)25)22-11-19(31-15(3)29)10-20(32-22)12-30-14(2)28/h4-8,19-20,22H,9-12H2,1-3H3
InChIKeyUNWKNLGOBKHEET-UHFFFAOYSA-N
MW466.91 g/mol
LogP5.23
Rot. Bonds6

About [4-acetyloxy-6-[4-chloro-3-[(2,3-difluoro-4-methylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate

[4-acetyloxy-6-[4-chloro-3-[(2,3-difluoro-4-methylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate (PubChem CID 143646952) has the molecular formula C24H25ClF2O5 and a molecular weight of 466.91 g/mol. Its IUPAC name is [4-acetyloxy-6-[4-chloro-3-[(2,3-difluoro-4-methylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[4-acetyloxy-6-[4-chloro-3-[(2,3-difluoro-4-methylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
PubChem CID143646952
Molecular FormulaC24H25ClF2O5
Molecular Weight466.91 g/mol
Exact Mass466.14
IUPAC Name[4-acetyloxy-6-[4-chloro-3-[(2,3-difluoro-4-methylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1CC(OC(C)=O)CC(c2ccc(Cl)c(Cc3ccc(C)c(F)c3F)c2)O1
InChIInChI=1S/C24H25ClF2O5/c1-13-4-5-17(24(27)23(13)26)9-18-8-16(6-7-21(18)25)22-11-19(31-15(3)29)10-20(32-22)12-30-14(2)28/h4-8,19-20,22H,9-12H2,1-3H3
InChIKeyUNWKNLGOBKHEET-UHFFFAOYSA-N
XLogP5.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.91
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(2,3-difluoro-4-methylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 58017733
[(2S,4R,6R)-4-acetyloxy-6-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 131968332
acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[3-[(4-hydroxyphenyl)methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
CID 143282390
1-[4-[[5-[4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-2-chlorophenyl]methyl]phenoxy]cyclopentane-1-carboxylic acid
CID 143419842
acetic acid;[4-acetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate
CID 143574234
[4-acetyloxy-6-[4-cyano-3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143667274
[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-5-[(4-cyclopropylphenyl)methyl]-2-hydroxyphenyl]oxan-2-yl]methyl acetate
CID 143739289
(2R,6S)-2-[4-chloro-3-[(2,3-difluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143726229
CID 88574739
CID 88574739
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(6-chloro-5-methylpyridazin-3-yl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 87411863
[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143739302
[(2S,6S)-2-[4-chloro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 123729634

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-6-[4-chloro-3-[(2,3-difluoro-4-methylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate?
The IUPAC name of [4-acetyloxy-6-[4-chloro-3-[(2,3-difluoro-4-methylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate (CID 143646952) is [4-acetyloxy-6-[4-chloro-3-[(2,3-difluoro-4-methylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [4-acetyloxy-6-[4-chloro-3-[(2,3-difluoro-4-methylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [4-acetyloxy-6-[4-chloro-3-[(2,3-difluoro-4-methylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate is CC(=O)OCC1CC(OC(C)=O)CC(c2ccc(Cl)c(Cc3ccc(C)c(F)c3F)c2)O1.
What is the InChIKey of [4-acetyloxy-6-[4-chloro-3-[(2,3-difluoro-4-methylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate?
The InChIKey is UNWKNLGOBKHEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2O5/c1-13-4-5-17(24(27)23(13)26)9-18-8-16(6-7-21(18)25)22-11-19(31-15(3)29)10-20(32-22)12-30-14(2)28/h4-8,19-20,22H,9-12H2,1-3H3.
What are the key properties of [4-acetyloxy-6-[4-chloro-3-[(2,3-difluoro-4-methylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate?
[4-acetyloxy-6-[4-chloro-3-[(2,3-difluoro-4-methylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate has a molecular weight of 466.91 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-6-[4-chloro-3-[(2,3-difluoro-4-methylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 143646952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).