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

C27H25ClF3NO5S — CID 58372867

IUPACethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2CSCC(F)(F)F)c1
InChIInChI=1S/C27H25ClF3NO5S/c1-3-36-25(33)13-17-4-10-23(35-2)24(12-17)37-22-11-9-21(14-19(22)15-38-16-27(29,30)31)32-26(34)18-5-7-20(28)8-6-18/h4-12,14H,3,13,15-16H2,1-2H3,(H,32,34)
InChIKeyWWMYEJFSPHKIIV-UHFFFAOYSA-N
MW568.01 g/mol
LogP7.29
Rot. Bonds11

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

ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate (PubChem CID 58372867) has the molecular formula C27H25ClF3NO5S and a molecular weight of 568.01 g/mol. Its IUPAC name is ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
PubChem CID58372867
Molecular FormulaC27H25ClF3NO5S
Molecular Weight568.01 g/mol
Exact Mass567.11
IUPAC Nameethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2CSCC(F)(F)F)c1
InChIInChI=1S/C27H25ClF3NO5S/c1-3-36-25(33)13-17-4-10-23(35-2)24(12-17)37-22-11-9-21(14-19(22)15-38-16-27(29,30)31)32-26(34)18-5-7-20(28)8-6-18/h4-12,14H,3,13,15-16H2,1-2H3,(H,32,34)
InChIKeyWWMYEJFSPHKIIV-UHFFFAOYSA-N
XLogP7.29
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.01
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate with MolForge

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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-amino-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
CID 58372871
ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate
CID 58288521
methyl 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methylphenyl]acetate
CID 58372819
ethyl 2-[3-chloro-4-[4-[(4-chloro-3-methoxybenzoyl)amino]phenoxy]phenyl]acetate
CID 70984916
[2-(4-benzamidophenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 30688450
ethyl 2-[3-[4-amino-2-[(4-chlorophenyl)-sulfanylmethyl]phenoxy]-4-methoxyphenyl]acetate
CID 87094902
[4-(phenylcarbamoyl)phenyl]methyl 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616393
ethyl 2-[3-chloro-4-[[5-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]oxy]phenyl]acetate
CID 70985167
N-(3-chloro-4-methoxyphenyl)-4-ethylbenzamide
CID 2540642
ethyl 2-[4-[(2-methoxy-5-methylbenzoyl)amino]phenyl]acetate
CID 23453048
N-[3-(bromomethyl)-4-ethoxyphenyl]-4-chlorobenzamide
CID 114313641

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate (CID 58372867) is ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)c(Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2CSCC(F)(F)F)c1.
What is the InChIKey of ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate?
The InChIKey is WWMYEJFSPHKIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3NO5S/c1-3-36-25(33)13-17-4-10-23(35-2)24(12-17)37-22-11-9-21(14-19(22)15-38-16-27(29,30)31)32-26(34)18-5-7-20(28)8-6-18/h4-12,14H,3,13,15-16H2,1-2H3,(H,32,34).
What are the key properties of ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate?
ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate has a molecular weight of 568.01 g/mol, XLogP of 7.29, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate is sourced from PubChem (CID 58372867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).