2-[3,5-dichloro-4-[[4-hydroxy-3-(3,4,5-trifluorophenyl)phenyl]methyl]phenoxy]acetamide

C21H14Cl2F3NO3 — CID 176680395

IUPAC2-[3,5-dichloro-4-[[4-hydroxy-3-(3,4,5-trifluorophenyl)phenyl]methyl]phenoxy]acetamide
SMILESNC(=O)COc1cc(Cl)c(Cc2ccc(O)c(-c3cc(F)c(F)c(F)c3)c2)c(Cl)c1
InChIInChI=1S/C21H14Cl2F3NO3/c22-15-7-12(30-9-20(27)29)8-16(23)14(15)4-10-1-2-19(28)13(3-10)11-5-17(24)21(26)18(25)6-11/h1-3,5-8,28H,4,9H2,(H2,27,29)
InChIKeyFTRLLYAHGOZORQ-UHFFFAOYSA-N
MW456.25 g/mol
LogP5.24
Rot. Bonds6

About 2-[3,5-dichloro-4-[[4-hydroxy-3-(3,4,5-trifluorophenyl)phenyl]methyl]phenoxy]acetamide

2-[3,5-dichloro-4-[[4-hydroxy-3-(3,4,5-trifluorophenyl)phenyl]methyl]phenoxy]acetamide (PubChem CID 176680395) has the molecular formula C21H14Cl2F3NO3 and a molecular weight of 456.25 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[4-hydroxy-3-(3,4,5-trifluorophenyl)phenyl]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[4-hydroxy-3-(3,4,5-trifluorophenyl)phenyl]methyl]phenoxy]acetamide
PubChem CID176680395
Molecular FormulaC21H14Cl2F3NO3
Molecular Weight456.25 g/mol
Exact Mass455.03
IUPAC Name2-[3,5-dichloro-4-[[4-hydroxy-3-(3,4,5-trifluorophenyl)phenyl]methyl]phenoxy]acetamide
SMILESNC(=O)COc1cc(Cl)c(Cc2ccc(O)c(-c3cc(F)c(F)c(F)c3)c2)c(Cl)c1
InChIInChI=1S/C21H14Cl2F3NO3/c22-15-7-12(30-9-20(27)29)8-16(23)14(15)4-10-1-2-19(28)13(3-10)11-5-17(24)21(26)18(25)6-11/h1-3,5-8,28H,4,9H2,(H2,27,29)
InChIKeyFTRLLYAHGOZORQ-UHFFFAOYSA-N
XLogP5.24
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.25
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[3,5-dichloro-4-[[3-(3-fluoro-5-methylphenyl)-4-hydroxyphenyl]methyl]phenoxy]propan-2-one
CID 158496199
2-[3,5-dichloro-4-[[3-(2-fluoro-4-pyridinyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 169189009
2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)-2-fluorophenyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 155686240
(2R)-2-[3,5-dichloro-4-[[3-(4-chlorophenyl)-4-hydroxyphenyl]methyl]phenoxy]propanoic acid
CID 169189072
methyl 2-[3,5-dichloro-4-[[3-(4-chlorothiophen-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetate
CID 155686186
2-[3,5-dichloro-4-[[3-(4-chloro-3,5-difluorophenyl)phenyl]methyl]phenoxy]acetic acid
CID 169189105
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propan-2-ylacetamide
CID 166119149
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetohydrazide
CID 139426720
methyl 2-[3-chloro-4-[[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-5-methylphenoxy]acetate
CID 155686208
methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]acetate
CID 155686191
2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)-3-hydroxypropyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 156624344
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
CID 139426657

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[4-hydroxy-3-(3,4,5-trifluorophenyl)phenyl]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3,5-dichloro-4-[[4-hydroxy-3-(3,4,5-trifluorophenyl)phenyl]methyl]phenoxy]acetamide (CID 176680395) is 2-[3,5-dichloro-4-[[4-hydroxy-3-(3,4,5-trifluorophenyl)phenyl]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3,5-dichloro-4-[[4-hydroxy-3-(3,4,5-trifluorophenyl)phenyl]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3,5-dichloro-4-[[4-hydroxy-3-(3,4,5-trifluorophenyl)phenyl]methyl]phenoxy]acetamide is NC(=O)COc1cc(Cl)c(Cc2ccc(O)c(-c3cc(F)c(F)c(F)c3)c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[[4-hydroxy-3-(3,4,5-trifluorophenyl)phenyl]methyl]phenoxy]acetamide?
The InChIKey is FTRLLYAHGOZORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F3NO3/c22-15-7-12(30-9-20(27)29)8-16(23)14(15)4-10-1-2-19(28)13(3-10)11-5-17(24)21(26)18(25)6-11/h1-3,5-8,28H,4,9H2,(H2,27,29).
What are the key properties of 2-[3,5-dichloro-4-[[4-hydroxy-3-(3,4,5-trifluorophenyl)phenyl]methyl]phenoxy]acetamide?
2-[3,5-dichloro-4-[[4-hydroxy-3-(3,4,5-trifluorophenyl)phenyl]methyl]phenoxy]acetamide has a molecular weight of 456.25 g/mol, XLogP of 5.24, 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-[[4-hydroxy-3-(3,4,5-trifluorophenyl)phenyl]methyl]phenoxy]acetamide is sourced from PubChem (CID 176680395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).