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

C23H26ClF3N2O5S — CID 58372726

IUPACethyl 2-[3-[4-(2-chloroethylcarbamoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(Oc2ccc(NC(=O)NCCCl)cc2CSCC(F)(F)F)c1
InChIInChI=1S/C23H26ClF3N2O5S/c1-3-33-21(30)11-15-4-6-19(32-2)20(10-15)34-18-7-5-17(29-22(31)28-9-8-24)12-16(18)13-35-14-23(25,26)27/h4-7,10,12H,3,8-9,11,13-14H2,1-2H3,(H2,28,29,31)
InChIKeyVPWOCRVDASKMKK-UHFFFAOYSA-N
MW534.98 g/mol
LogP5.75
Rot. Bonds12

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

ethyl 2-[3-[4-(2-chloroethylcarbamoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate (PubChem CID 58372726) has the molecular formula C23H26ClF3N2O5S and a molecular weight of 534.98 g/mol. Its IUPAC name is ethyl 2-[3-[4-(2-chloroethylcarbamoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-(2-chloroethylcarbamoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
PubChem CID58372726
Molecular FormulaC23H26ClF3N2O5S
Molecular Weight534.98 g/mol
Exact Mass534.12
IUPAC Nameethyl 2-[3-[4-(2-chloroethylcarbamoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(Oc2ccc(NC(=O)NCCCl)cc2CSCC(F)(F)F)c1
InChIInChI=1S/C23H26ClF3N2O5S/c1-3-33-21(30)11-15-4-6-19(32-2)20(10-15)34-18-7-5-17(29-22(31)28-9-8-24)12-16(18)13-35-14-23(25,26)27/h4-7,10,12H,3,8-9,11,13-14H2,1-2H3,(H2,28,29,31)
InChIKeyVPWOCRVDASKMKK-UHFFFAOYSA-N
XLogP5.75
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.98
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
CID 58372867
ethyl 2-[3-[4-amino-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
CID 58372871
2-[4-methoxy-3-[4-(2-methylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]phenyl]acetic acid
CID 44600918
methyl 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methylphenyl]acetate
CID 58372819
ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate
CID 58288521
1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea
CID 10105129
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71823029
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxy-3-methylphenyl)urea
CID 60544439
CID 71268580
CID 71268580
ethyl 2-[3-[4-[hydroxy(phenyl)methyl]-2-(propan-2-ylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
CID 90737104
ethyl 2-[4-methoxy-3-[2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-4-[(2-phenylacetyl)amino]phenoxy]phenyl]acetate
CID 58237430
methyl 2-[3-[4-amino-2-(tert-butylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
CID 86677222

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-(2-chloroethylcarbamoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[3-[4-(2-chloroethylcarbamoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate (CID 58372726) is ethyl 2-[3-[4-(2-chloroethylcarbamoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-(2-chloroethylcarbamoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-[4-(2-chloroethylcarbamoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)c(Oc2ccc(NC(=O)NCCCl)cc2CSCC(F)(F)F)c1.
What is the InChIKey of ethyl 2-[3-[4-(2-chloroethylcarbamoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate?
The InChIKey is VPWOCRVDASKMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N2O5S/c1-3-33-21(30)11-15-4-6-19(32-2)20(10-15)34-18-7-5-17(29-22(31)28-9-8-24)12-16(18)13-35-14-23(25,26)27/h4-7,10,12H,3,8-9,11,13-14H2,1-2H3,(H2,28,29,31).
What are the key properties of ethyl 2-[3-[4-(2-chloroethylcarbamoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate?
ethyl 2-[3-[4-(2-chloroethylcarbamoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate has a molecular weight of 534.98 g/mol, XLogP of 5.75, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-(2-chloroethylcarbamoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate is sourced from PubChem (CID 58372726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).