2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide

C23H19Cl2F2NO4 — CID 155686249

IUPAC2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cc(Cl)c(Cc2ccc(O)c(-c3cccc(OC(F)F)c3)c2)c(Cl)c1
InChIInChI=1S/C23H19Cl2F2NO4/c1-28-22(30)12-31-16-10-19(24)18(20(25)11-16)8-13-5-6-21(29)17(7-13)14-3-2-4-15(9-14)32-23(26)27/h2-7,9-11,23,29H,8,12H2,1H3,(H,28,30)
InChIKeyBHNVZLIWHJAECA-UHFFFAOYSA-N
MW482.31 g/mol
LogP5.68
Rot. Bonds8

About 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide

2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide (PubChem CID 155686249) has the molecular formula C23H19Cl2F2NO4 and a molecular weight of 482.31 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide
PubChem CID155686249
Molecular FormulaC23H19Cl2F2NO4
Molecular Weight482.31 g/mol
Exact Mass481.07
IUPAC Name2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cc(Cl)c(Cc2ccc(O)c(-c3cccc(OC(F)F)c3)c2)c(Cl)c1
InChIInChI=1S/C23H19Cl2F2NO4/c1-28-22(30)12-31-16-10-19(24)18(20(25)11-16)8-13-5-6-21(29)17(7-13)14-3-2-4-15(9-14)32-23(26)27/h2-7,9-11,23,29H,8,12H2,1H3,(H,28,30)
InChIKeyBHNVZLIWHJAECA-UHFFFAOYSA-N
XLogP5.68
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.31
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide (CID 155686249) is 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide is CNC(=O)COc1cc(Cl)c(Cc2ccc(O)c(-c3cccc(OC(F)F)c3)c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide?
The InChIKey is BHNVZLIWHJAECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F2NO4/c1-28-22(30)12-31-16-10-19(24)18(20(25)11-16)8-13-5-6-21(29)17(7-13)14-3-2-4-15(9-14)32-23(26)27/h2-7,9-11,23,29H,8,12H2,1H3,(H,28,30).
What are the key properties of 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide?
2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide has a molecular weight of 482.31 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide is sourced from PubChem (CID 155686249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).