1,2-difluoro-3-methoxybenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-3-methylsulfanyl-1H-pyridin-4-one

C20H27F2NO4S — CID 176996456

IUPAC1,2-difluoro-3-methoxybenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-3-methylsulfanyl-1H-pyridin-4-one
SMILESCO.COc1cccc(F)c1F.CSc1c(C)[nH]c(C2CCC(C)O2)cc1=O
InChIInChI=1S/C12H17NO2S.C7H6F2O.CH4O/c1-7-4-5-11(15-7)9-6-10(14)12(16-3)8(2)13-9;1-10-6-4-2-3-5(8)7(6)9;1-2/h6-7,11H,4-5H2,1-3H3,(H,13,14);2-4H,1H3;2H,1H3
InChIKeyBQKJNCBKKVCHBI-UHFFFAOYSA-N
MW415.50 g/mol
LogP4.23
Rot. Bonds3

About 1,2-difluoro-3-methoxybenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-3-methylsulfanyl-1H-pyridin-4-one

1,2-difluoro-3-methoxybenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-3-methylsulfanyl-1H-pyridin-4-one (PubChem CID 176996456) has the molecular formula C20H27F2NO4S and a molecular weight of 415.50 g/mol. Its IUPAC name is 1,2-difluoro-3-methoxybenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-3-methylsulfanyl-1H-pyridin-4-one.

Molecular Properties

Compound Name1,2-difluoro-3-methoxybenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-3-methylsulfanyl-1H-pyridin-4-one
PubChem CID176996456
Molecular FormulaC20H27F2NO4S
Molecular Weight415.50 g/mol
Exact Mass415.16
IUPAC Name1,2-difluoro-3-methoxybenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-3-methylsulfanyl-1H-pyridin-4-one
SMILESCO.COc1cccc(F)c1F.CSc1c(C)[nH]c(C2CCC(C)O2)cc1=O
InChIInChI=1S/C12H17NO2S.C7H6F2O.CH4O/c1-7-4-5-11(15-7)9-6-10(14)12(16-3)8(2)13-9;1-10-6-4-2-3-5(8)7(6)9;1-2/h6-7,11H,4-5H2,1-3H3,(H,13,14);2-4H,1H3;2H,1H3
InChIKeyBQKJNCBKKVCHBI-UHFFFAOYSA-N
XLogP4.23
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,2-difluoro-3-methylbenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-1H-pyridin-4-one
CID 176996572
1,2-difluoro-3-methoxybenzene;methyl 5-methyloxolane-2-carboxylate
CID 178082904
1,2-difluoro-3-methoxybenzene;5-methyl-N-[2-(methylamino)-4-pyridinyl]oxolane-2-carboxamide
CID 166161077
N-(3H-benzimidazol-5-yl)-5-methyloxolane-2-carboxamide;1,2-difluoro-3-methoxybenzene
CID 166160168
1-fluoro-2-methoxybenzene;5-methyloxolane-2-carboxylic acid
CID 176996277
acetic acid;1,2-difluoro-3-methoxybenzene;2-methyloxolane
CID 171794666
1,2-difluoro-3-methoxybenzene;(2R)-N-(3-hydroxy-2,3-dihydrofuro[3,2-b]pyridin-6-yl)-5-methyloxolane-2-carboxamide
CID 166160281
ethyl 2-[2-[2-methyl-6-(5-methyloxolan-2-yl)-4-oxo-1H-pyridin-3-yl]propoxy]acetate
CID 176996600
1,2-difluoro-3-methoxybenzene;ethane;4-[methyl-(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide
CID 177358249
1,2-difluoro-3-methoxybenzene;ethane;6-hydroxy-2-(5-methyloxolan-2-yl)-4-phenylmethoxy-1,6-naphthyridin-6-ium
CID 176996224
1,2-difluoro-3-methoxybenzene;N-[2-(hydroxymethyl)-3-methylimidazol-4-yl]-5-methyloxolane-2-carboxamide
CID 166160892
1,2-difluoro-3-methoxybenzene;ethane;5-methyl-N-[2-(2-oxopiperazin-1-yl)-4-pyridinyl]oxolane-2-carboxamide
CID 166161169

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-methoxybenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-3-methylsulfanyl-1H-pyridin-4-one?
The IUPAC name of 1,2-difluoro-3-methoxybenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-3-methylsulfanyl-1H-pyridin-4-one (CID 176996456) is 1,2-difluoro-3-methoxybenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-3-methylsulfanyl-1H-pyridin-4-one.
What is the SMILES notation for 1,2-difluoro-3-methoxybenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-3-methylsulfanyl-1H-pyridin-4-one?
The canonical SMILES for 1,2-difluoro-3-methoxybenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-3-methylsulfanyl-1H-pyridin-4-one is CO.COc1cccc(F)c1F.CSc1c(C)[nH]c(C2CCC(C)O2)cc1=O.
What is the InChIKey of 1,2-difluoro-3-methoxybenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-3-methylsulfanyl-1H-pyridin-4-one?
The InChIKey is BQKJNCBKKVCHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S.C7H6F2O.CH4O/c1-7-4-5-11(15-7)9-6-10(14)12(16-3)8(2)13-9;1-10-6-4-2-3-5(8)7(6)9;1-2/h6-7,11H,4-5H2,1-3H3,(H,13,14);2-4H,1H3;2H,1H3.
What are the key properties of 1,2-difluoro-3-methoxybenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-3-methylsulfanyl-1H-pyridin-4-one?
1,2-difluoro-3-methoxybenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-3-methylsulfanyl-1H-pyridin-4-one has a molecular weight of 415.50 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-methoxybenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-3-methylsulfanyl-1H-pyridin-4-one is sourced from PubChem (CID 176996456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).