methyl 2-[4-[4-(2,4-difluorophenyl)sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate

C26H19F3O2S — CID 86694966

IUPACmethyl 2-[4-[4-(2,4-difluorophenyl)sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(Sc3ccc(F)cc3F)cc2)c1C
InChIInChI=1S/C26H19F3O2S/c1-15-18(12-25(30)31-2)11-17-3-6-19(27)13-22(17)26(15)16-4-8-21(9-5-16)32-24-10-7-20(28)14-23(24)29/h3-11,13-14H,12H2,1-2H3
InChIKeyKGRUEJRKJIFQKZ-UHFFFAOYSA-N
MW452.50 g/mol
LogP7.10
Rot. Bonds5

About methyl 2-[4-[4-(2,4-difluorophenyl)sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate

methyl 2-[4-[4-(2,4-difluorophenyl)sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate (PubChem CID 86694966) has the molecular formula C26H19F3O2S and a molecular weight of 452.50 g/mol. Its IUPAC name is methyl 2-[4-[4-(2,4-difluorophenyl)sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(2,4-difluorophenyl)sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate
PubChem CID86694966
Molecular FormulaC26H19F3O2S
Molecular Weight452.50 g/mol
Exact Mass452.11
IUPAC Namemethyl 2-[4-[4-(2,4-difluorophenyl)sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(Sc3ccc(F)cc3F)cc2)c1C
InChIInChI=1S/C26H19F3O2S/c1-15-18(12-25(30)31-2)11-17-3-6-19(27)13-22(17)26(15)16-4-8-21(9-5-16)32-24-10-7-20(28)14-23(24)29/h3-11,13-14H,12H2,1-2H3
InChIKeyKGRUEJRKJIFQKZ-UHFFFAOYSA-N
XLogP7.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(2,4-difluorophenyl)sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[4-[4-(2,4-difluorophenyl)sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate (CID 86694966) is methyl 2-[4-[4-(2,4-difluorophenyl)sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-[4-(2,4-difluorophenyl)sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[4-[4-(2,4-difluorophenyl)sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate is COC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(Sc3ccc(F)cc3F)cc2)c1C.
What is the InChIKey of methyl 2-[4-[4-(2,4-difluorophenyl)sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate?
The InChIKey is KGRUEJRKJIFQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3O2S/c1-15-18(12-25(30)31-2)11-17-3-6-19(27)13-22(17)26(15)16-4-8-21(9-5-16)32-24-10-7-20(28)14-23(24)29/h3-11,13-14H,12H2,1-2H3.
What are the key properties of methyl 2-[4-[4-(2,4-difluorophenyl)sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate?
methyl 2-[4-[4-(2,4-difluorophenyl)sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate has a molecular weight of 452.50 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(2,4-difluorophenyl)sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate is sourced from PubChem (CID 86694966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).