methyl 2-[3-chloro-4-[[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-5-methylphenoxy]acetate

C24H20ClF3O4 — CID 155686208

IUPACmethyl 2-[3-chloro-4-[[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-5-methylphenoxy]acetate
SMILESCOC(=O)COc1cc(C)c(Cc2ccc(O)c(-c3cccc(C(F)(F)F)c3)c2)c(Cl)c1
InChIInChI=1S/C24H20ClF3O4/c1-14-8-18(32-13-23(30)31-2)12-21(25)19(14)9-15-6-7-22(29)20(10-15)16-4-3-5-17(11-16)24(26,27)28/h3-8,10-12,29H,9,13H2,1-2H3
InChIKeyRBRBFWKGCQPUAT-UHFFFAOYSA-N
MW464.87 g/mol
LogP6.18
Rot. Bonds6

About methyl 2-[3-chloro-4-[[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-5-methylphenoxy]acetate

methyl 2-[3-chloro-4-[[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-5-methylphenoxy]acetate (PubChem CID 155686208) has the molecular formula C24H20ClF3O4 and a molecular weight of 464.87 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-[[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-5-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-4-[[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-5-methylphenoxy]acetate
PubChem CID155686208
Molecular FormulaC24H20ClF3O4
Molecular Weight464.87 g/mol
Exact Mass464.10
IUPAC Namemethyl 2-[3-chloro-4-[[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-5-methylphenoxy]acetate
SMILESCOC(=O)COc1cc(C)c(Cc2ccc(O)c(-c3cccc(C(F)(F)F)c3)c2)c(Cl)c1
InChIInChI=1S/C24H20ClF3O4/c1-14-8-18(32-13-23(30)31-2)12-21(25)19(14)9-15-6-7-22(29)20(10-15)16-4-3-5-17(11-16)24(26,27)28/h3-8,10-12,29H,9,13H2,1-2H3
InChIKeyRBRBFWKGCQPUAT-UHFFFAOYSA-N
XLogP6.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.87
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[3-chloro-4-[[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-5-methylphenoxy]acetate with MolForge

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Related Compounds

methyl 2-[3,5-dichloro-4-[[3-(4-chlorothiophen-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetate
CID 155686186
methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]acetate
CID 155686191
methyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(pyridin-4-ylmethyl)phenyl]methyl]phenoxy]acetate
CID 155686315
methyl 2-[3-(2-hydroxy-5-methylphenyl)phenoxy]acetate
CID 10659778
2-[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 171369386
2-[3,5-dichloro-4-[[4-hydroxy-3-(3,4,5-trifluorophenyl)phenyl]methyl]phenoxy]acetamide
CID 176680395
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-chloro-4,5-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 169189036
2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide
CID 166119137
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetohydrazide
CID 139426720
methyl 5-chloro-6-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134635513
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-4-[[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-5-methylphenoxy]acetate?
The IUPAC name of methyl 2-[3-chloro-4-[[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-5-methylphenoxy]acetate (CID 155686208) is methyl 2-[3-chloro-4-[[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-5-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[3-chloro-4-[[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-5-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[3-chloro-4-[[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-5-methylphenoxy]acetate is COC(=O)COc1cc(C)c(Cc2ccc(O)c(-c3cccc(C(F)(F)F)c3)c2)c(Cl)c1.
What is the InChIKey of methyl 2-[3-chloro-4-[[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-5-methylphenoxy]acetate?
The InChIKey is RBRBFWKGCQPUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3O4/c1-14-8-18(32-13-23(30)31-2)12-21(25)19(14)9-15-6-7-22(29)20(10-15)16-4-3-5-17(11-16)24(26,27)28/h3-8,10-12,29H,9,13H2,1-2H3.
What are the key properties of methyl 2-[3-chloro-4-[[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-5-methylphenoxy]acetate?
methyl 2-[3-chloro-4-[[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-5-methylphenoxy]acetate has a molecular weight of 464.87 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-4-[[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-5-methylphenoxy]acetate is sourced from PubChem (CID 155686208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).