2-acetamidoethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate;2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetic acid;N-(2-hydroxyethyl)acetamide;thionyl dichloride

C38H36Cl4F6N2O10S — CID 158156300

IUPAC2-acetamidoethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate;2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetic acid;N-(2-hydroxyethyl)acetamide;thionyl dichloride
SMILESCC(=O)NCCO.CC(=O)NCCOC(=O)C(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1.O=C(O)C(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1.O=S(Cl)Cl
InChIInChI=1S/C19H17ClF3NO4.C15H10ClF3O3.C4H9NO2.Cl2OS/c1-12(25)24-9-10-27-18(26)17(13-5-7-15(20)8-6-13)28-16-4-2-3-14(11-16)19(21,22)23;16-11-6-4-9(5-7-11)13(14(20)21)22-12-3-1-2-10(8-12)15(17,18)19;1-4(7)5-2-3-6;1-4(2)3/h2-8,11,17H,9-10H2,1H3,(H,24,25);1-8,13H,(H,20,21);6H,2-3H2,1H3,(H,5,7);
InChIKeyFVSQHEFXNIFBGI-UHFFFAOYSA-N
MW968.58 g/mol
LogP8.88
Rot. Bonds13

About 2-acetamidoethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate;2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetic acid;N-(2-hydroxyethyl)acetamide;thionyl dichloride

2-acetamidoethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate;2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetic acid;N-(2-hydroxyethyl)acetamide;thionyl dichloride (PubChem CID 158156300) has the molecular formula C38H36Cl4F6N2O10S and a molecular weight of 968.58 g/mol. Its IUPAC name is 2-acetamidoethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate;2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetic acid;N-(2-hydroxyethyl)acetamide;thionyl dichloride.

Molecular Properties

Compound Name2-acetamidoethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate;2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetic acid;N-(2-hydroxyethyl)acetamide;thionyl dichloride
PubChem CID158156300
Molecular FormulaC38H36Cl4F6N2O10S
Molecular Weight968.58 g/mol
Exact Mass966.07
IUPAC Name2-acetamidoethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate;2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetic acid;N-(2-hydroxyethyl)acetamide;thionyl dichloride
SMILESCC(=O)NCCO.CC(=O)NCCOC(=O)C(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1.O=C(O)C(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1.O=S(Cl)Cl
InChIInChI=1S/C19H17ClF3NO4.C15H10ClF3O3.C4H9NO2.Cl2OS/c1-12(25)24-9-10-27-18(26)17(13-5-7-15(20)8-6-13)28-16-4-2-3-14(11-16)19(21,22)23;16-11-6-4-9(5-7-11)13(14(20)21)22-12-3-1-2-10(8-12)15(17,18)19;1-4(7)5-2-3-6;1-4(2)3/h2-8,11,17H,9-10H2,1H3,(H,24,25);1-8,13H,(H,20,21);6H,2-3H2,1H3,(H,5,7);
InChIKeyFVSQHEFXNIFBGI-UHFFFAOYSA-N
XLogP8.88
TPSA177.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.58
LogP ≤ 58.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-acetamidoethyl (2R)-2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 71748097
[3-(trifluoromethyl)phenyl] 4-acetamido-2-(4-chlorophenyl)butaneperoxoate
CID 18772295
2-acetamidoethyl 2-(4-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetate
CID 54387512
(4-chlorophenyl) 4-acetamido-2-[3-(trifluoromethyl)phenoxy]butanoate
CID 22992416
2-bromo-2-(4-chlorophenyl)acetyl chloride;2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)acetyl chloride;bis((2R)-2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetic acid);(2S)-2-hydroxy-1-pyrrolidin-1-ylpropan-1-one;2-(methylamino)ethanol;2-(methylamino)ethyl (2R)-2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate;methyl (2S)-2-hydroxypropanoate;[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromo-2-(4-chlorophenyl)acetate;[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2R)-2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate;thionyl dichloride;3-(trifluoromethyl)phenol
CID 160585792
2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetic acid
CID 22761075
2-(4-chlorophenyl)-1-[2-(1-hydroxyethylamino)ethoxy]-2-[3-(trifluoromethyl)phenoxy]ethanol
CID 162550390
(2R)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 119296655
(2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 119296638
2-(4-iodophenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 70937420
2-amino-3-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]pentanamide
CID 119736730
(3R)-3-[3-(trifluoromethyl)phenoxy]butan-2-one
CID 6934258

Frequently Asked Questions

What is the IUPAC name of 2-acetamidoethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate;2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetic acid;N-(2-hydroxyethyl)acetamide;thionyl dichloride?
The IUPAC name of 2-acetamidoethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate;2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetic acid;N-(2-hydroxyethyl)acetamide;thionyl dichloride (CID 158156300) is 2-acetamidoethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate;2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetic acid;N-(2-hydroxyethyl)acetamide;thionyl dichloride.
What is the SMILES notation for 2-acetamidoethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate;2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetic acid;N-(2-hydroxyethyl)acetamide;thionyl dichloride?
The canonical SMILES for 2-acetamidoethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate;2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetic acid;N-(2-hydroxyethyl)acetamide;thionyl dichloride is CC(=O)NCCO.CC(=O)NCCOC(=O)C(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1.O=C(O)C(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1.O=S(Cl)Cl.
What is the InChIKey of 2-acetamidoethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate;2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetic acid;N-(2-hydroxyethyl)acetamide;thionyl dichloride?
The InChIKey is FVSQHEFXNIFBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO4.C15H10ClF3O3.C4H9NO2.Cl2OS/c1-12(25)24-9-10-27-18(26)17(13-5-7-15(20)8-6-13)28-16-4-2-3-14(11-16)19(21,22)23;16-11-6-4-9(5-7-11)13(14(20)21)22-12-3-1-2-10(8-12)15(17,18)19;1-4(7)5-2-3-6;1-4(2)3/h2-8,11,17H,9-10H2,1H3,(H,24,25);1-8,13H,(H,20,21);6H,2-3H2,1H3,(H,5,7);.
What are the key properties of 2-acetamidoethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate;2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetic acid;N-(2-hydroxyethyl)acetamide;thionyl dichloride?
2-acetamidoethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate;2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetic acid;N-(2-hydroxyethyl)acetamide;thionyl dichloride has a molecular weight of 968.58 g/mol, XLogP of 8.88, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate;2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetic acid;N-(2-hydroxyethyl)acetamide;thionyl dichloride is sourced from PubChem (CID 158156300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).