ethyl 2-[2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-4,4,4-trifluorobutanoate

C22H20Cl2F3NO4 — CID 123692320

IUPACethyl 2-[2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C(CC(F)(F)F)N1C(=O)COC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H20Cl2F3NO4/c1-2-31-21(30)17(11-22(25,26)27)28-18(29)12-32-20(14-4-3-5-16(24)10-14)19(28)13-6-8-15(23)9-7-13/h3-10,17,19-20H,2,11-12H2,1H3
InChIKeyNIADBSZDSSMOKM-UHFFFAOYSA-N
MW490.31 g/mol
LogP5.52
Rot. Bonds6

About ethyl 2-[2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-4,4,4-trifluorobutanoate

ethyl 2-[2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-4,4,4-trifluorobutanoate (PubChem CID 123692320) has the molecular formula C22H20Cl2F3NO4 and a molecular weight of 490.31 g/mol. Its IUPAC name is ethyl 2-[2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 2-[2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-4,4,4-trifluorobutanoate
PubChem CID123692320
Molecular FormulaC22H20Cl2F3NO4
Molecular Weight490.31 g/mol
Exact Mass489.07
IUPAC Nameethyl 2-[2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C(CC(F)(F)F)N1C(=O)COC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H20Cl2F3NO4/c1-2-31-21(30)17(11-22(25,26)27)28-18(29)12-32-20(14-4-3-5-16(24)10-14)19(28)13-6-8-15(23)9-7-13/h3-10,17,19-20H,2,11-12H2,1H3
InChIKeyNIADBSZDSSMOKM-UHFFFAOYSA-N
XLogP5.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.31
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-4,4,4-trifluorobutanoate with MolForge

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Related Compounds

ethyl 2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-4,4,4-trifluorobutanoate
CID 122684497
ethyl (2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]butanoate
CID 90347823
ethyl (2S)-2-[(2S,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]pentanoate
CID 154317202
ethyl (2S)-2-[(2R,3S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 90371973
ethyl (2R)-2-[(2R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate;ethyl (2S)-2-[(2R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 162193875
ethyl (2R)-2-[(3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 130411277
(6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-hydroxypentan-2-yl]morpholin-3-one
CID 90347762
6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-hydroxypentan-2-yl)morpholin-3-one
CID 123534629
(5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-hydroxy-3-methylbutan-2-yl)morpholin-3-one
CID 89490757
6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-hydroxy-3-methylbutan-2-yl)morpholin-3-one
CID 123183230
(6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-hydroxy-3-methylbutan-2-yl]morpholin-3-one
CID 90347752
6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(2-sulfanylpentan-3-yl)morpholin-3-one
CID 123959428

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 2-[2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-4,4,4-trifluorobutanoate (CID 123692320) is ethyl 2-[2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 2-[2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 2-[2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-4,4,4-trifluorobutanoate is CCOC(=O)C(CC(F)(F)F)N1C(=O)COC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-4,4,4-trifluorobutanoate?
The InChIKey is NIADBSZDSSMOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F3NO4/c1-2-31-21(30)17(11-22(25,26)27)28-18(29)12-32-20(14-4-3-5-16(24)10-14)19(28)13-6-8-15(23)9-7-13/h3-10,17,19-20H,2,11-12H2,1H3.
What are the key properties of ethyl 2-[2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-4,4,4-trifluorobutanoate?
ethyl 2-[2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-4,4,4-trifluorobutanoate has a molecular weight of 490.31 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-4,4,4-trifluorobutanoate is sourced from PubChem (CID 123692320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).