2-[3,5-dichloro-4-[[3-(2,4-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetamide

C21H15Cl2F2NO3 — CID 176680374

IUPAC2-[3,5-dichloro-4-[[3-(2,4-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetamide
SMILESNC(=O)COc1cc(Cl)c(Cc2ccc(O)c(-c3ccc(F)cc3F)c2)c(Cl)c1
InChIInChI=1S/C21H15Cl2F2NO3/c22-17-8-13(29-10-21(26)28)9-18(23)16(17)6-11-1-4-20(27)15(5-11)14-3-2-12(24)7-19(14)25/h1-5,7-9,27H,6,10H2,(H2,26,28)
InChIKeyMONYYCJSVGDGDT-UHFFFAOYSA-N
MW438.26 g/mol
LogP5.10
Rot. Bonds6

About 2-[3,5-dichloro-4-[[3-(2,4-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetamide

2-[3,5-dichloro-4-[[3-(2,4-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetamide (PubChem CID 176680374) has the molecular formula C21H15Cl2F2NO3 and a molecular weight of 438.26 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-(2,4-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-(2,4-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetamide
PubChem CID176680374
Molecular FormulaC21H15Cl2F2NO3
Molecular Weight438.26 g/mol
Exact Mass437.04
IUPAC Name2-[3,5-dichloro-4-[[3-(2,4-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetamide
SMILESNC(=O)COc1cc(Cl)c(Cc2ccc(O)c(-c3ccc(F)cc3F)c2)c(Cl)c1
InChIInChI=1S/C21H15Cl2F2NO3/c22-17-8-13(29-10-21(26)28)9-18(23)16(17)6-11-1-4-20(27)15(5-11)14-3-2-12(24)7-19(14)25/h1-5,7-9,27H,6,10H2,(H2,26,28)
InChIKeyMONYYCJSVGDGDT-UHFFFAOYSA-N
XLogP5.10
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.26
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[3-(2,4-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3,5-dichloro-4-[[3-(2,4-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetamide (CID 176680374) is 2-[3,5-dichloro-4-[[3-(2,4-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-(2,4-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-(2,4-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetamide is NC(=O)COc1cc(Cl)c(Cc2ccc(O)c(-c3ccc(F)cc3F)c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-(2,4-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetamide?
The InChIKey is MONYYCJSVGDGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F2NO3/c22-17-8-13(29-10-21(26)28)9-18(23)16(17)6-11-1-4-20(27)15(5-11)14-3-2-12(24)7-19(14)25/h1-5,7-9,27H,6,10H2,(H2,26,28).
What are the key properties of 2-[3,5-dichloro-4-[[3-(2,4-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetamide?
2-[3,5-dichloro-4-[[3-(2,4-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetamide has a molecular weight of 438.26 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[3-(2,4-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetamide is sourced from PubChem (CID 176680374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).