diethyl 2-[[4-[(2S)-3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-2-methylanilino]methylidene]propanedioate

C20H24F3NO7 — CID 7084315

IUPACdiethyl 2-[[4-[(2S)-3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-2-methylanilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc([C@](O)(C(=O)OCC)C(F)(F)F)cc1C)C(=O)OCC
InChIInChI=1S/C20H24F3NO7/c1-5-29-16(25)14(17(26)30-6-2)11-24-15-9-8-13(10-12(15)4)19(28,20(21,22)23)18(27)31-7-3/h8-11,24,28H,5-7H2,1-4H3/t19-/m0/s1
InChIKeyIQLYUQNVUYSHJC-IBGZPJMESA-N
MW447.41 g/mol
LogP2.73
Rot. Bonds9

About diethyl 2-[[4-[(2S)-3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-2-methylanilino]methylidene]propanedioate

diethyl 2-[[4-[(2S)-3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-2-methylanilino]methylidene]propanedioate (PubChem CID 7084315) has the molecular formula C20H24F3NO7 and a molecular weight of 447.41 g/mol. Its IUPAC name is diethyl 2-[[4-[(2S)-3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-2-methylanilino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[(2S)-3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-2-methylanilino]methylidene]propanedioate
PubChem CID7084315
Molecular FormulaC20H24F3NO7
Molecular Weight447.41 g/mol
Exact Mass447.15
IUPAC Namediethyl 2-[[4-[(2S)-3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-2-methylanilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc([C@](O)(C(=O)OCC)C(F)(F)F)cc1C)C(=O)OCC
InChIInChI=1S/C20H24F3NO7/c1-5-29-16(25)14(17(26)30-6-2)11-24-15-9-8-13(10-12(15)4)19(28,20(21,22)23)18(27)31-7-3/h8-11,24,28H,5-7H2,1-4H3/t19-/m0/s1
InChIKeyIQLYUQNVUYSHJC-IBGZPJMESA-N
XLogP2.73
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,3,3-trifluoro-2-hydroxy-2-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]propanoate
CID 3824276
ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 83411281
ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 159573872
diethyl 2-[[3-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]-4-methylanilino]methylidene]propanedioate
CID 13133591
diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate
CID 2800566
ethyl 3,3,3-trifluoro-2-[[2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]-2-phenylpropanoate
CID 4641078
diethyl 2-[(3,4-difluoro-2-hydroxyanilino)methylidene]propanedioate
CID 5338334
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
ethyl (2R)-2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2249283
ethyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829560
ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[(2-hydroxyphenyl)methylideneamino]-3-methylphenyl]propanoate
CID 3492337
ethyl (2R)-2-[3-[[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 40877443

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[(2S)-3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-2-methylanilino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[4-[(2S)-3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-2-methylanilino]methylidene]propanedioate (CID 7084315) is diethyl 2-[[4-[(2S)-3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-2-methylanilino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[4-[(2S)-3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-2-methylanilino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[4-[(2S)-3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-2-methylanilino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccc([C@](O)(C(=O)OCC)C(F)(F)F)cc1C)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[(2S)-3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-2-methylanilino]methylidene]propanedioate?
The InChIKey is IQLYUQNVUYSHJC-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24F3NO7/c1-5-29-16(25)14(17(26)30-6-2)11-24-15-9-8-13(10-12(15)4)19(28,20(21,22)23)18(27)31-7-3/h8-11,24,28H,5-7H2,1-4H3/t19-/m0/s1.
What are the key properties of diethyl 2-[[4-[(2S)-3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-2-methylanilino]methylidene]propanedioate?
diethyl 2-[[4-[(2S)-3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-2-methylanilino]methylidene]propanedioate has a molecular weight of 447.41 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[(2S)-3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-2-methylanilino]methylidene]propanedioate is sourced from PubChem (CID 7084315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).