ethyl 2-[3-[4-amino-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate

C20H22F3NO4S — CID 58372871

IUPACethyl 2-[3-[4-amino-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(Oc2ccc(N)cc2CSCC(F)(F)F)c1
InChIInChI=1S/C20H22F3NO4S/c1-3-27-19(25)9-13-4-6-17(26-2)18(8-13)28-16-7-5-15(24)10-14(16)11-29-12-20(21,22)23/h4-8,10H,3,9,11-12,24H2,1-2H3
InChIKeyDSANFMUSEDWBPR-UHFFFAOYSA-N
MW429.46 g/mol
LogP4.97
Rot. Bonds9

About ethyl 2-[3-[4-amino-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate

ethyl 2-[3-[4-amino-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate (PubChem CID 58372871) has the molecular formula C20H22F3NO4S and a molecular weight of 429.46 g/mol. Its IUPAC name is ethyl 2-[3-[4-amino-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-amino-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
PubChem CID58372871
Molecular FormulaC20H22F3NO4S
Molecular Weight429.46 g/mol
Exact Mass429.12
IUPAC Nameethyl 2-[3-[4-amino-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(Oc2ccc(N)cc2CSCC(F)(F)F)c1
InChIInChI=1S/C20H22F3NO4S/c1-3-27-19(25)9-13-4-6-17(26-2)18(8-13)28-16-7-5-15(24)10-14(16)11-29-12-20(21,22)23/h4-8,10H,3,9,11-12,24H2,1-2H3
InChIKeyDSANFMUSEDWBPR-UHFFFAOYSA-N
XLogP4.97
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[4-(2-chloroethylcarbamoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
CID 58372726
ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
CID 58372867
methyl 2-[3-[4-amino-2-(tert-butylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
CID 86677222
methyl 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methylphenyl]acetate
CID 58372819
ethyl 2-[3-[4-amino-2-[(4-chlorophenyl)-sulfanylmethyl]phenoxy]-4-methoxyphenyl]acetate
CID 87094902
ethyl 2-[3-[4-[hydroxy(phenyl)methyl]-2-(propan-2-ylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
CID 90737104
ethyl 2-[5-amino-2-(trifluoromethoxy)phenyl]acetate
CID 134633504
ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate
CID 91881387
tert-butyl 2-[(5-amino-2-methoxyphenyl)methylsulfanyl]acetate
CID 116686926
ethyl 2-[4-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134638973
[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid
CID 90360455
ethyl 2-[4-ethoxy-3-(trifluoromethoxy)phenyl]acetate
CID 170998065

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-amino-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[3-[4-amino-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate (CID 58372871) is ethyl 2-[3-[4-amino-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-amino-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-[4-amino-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)c(Oc2ccc(N)cc2CSCC(F)(F)F)c1.
What is the InChIKey of ethyl 2-[3-[4-amino-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate?
The InChIKey is DSANFMUSEDWBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO4S/c1-3-27-19(25)9-13-4-6-17(26-2)18(8-13)28-16-7-5-15(24)10-14(16)11-29-12-20(21,22)23/h4-8,10H,3,9,11-12,24H2,1-2H3.
What are the key properties of ethyl 2-[3-[4-amino-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate?
ethyl 2-[3-[4-amino-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate has a molecular weight of 429.46 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-amino-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate is sourced from PubChem (CID 58372871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).