diethyl 2-[(2,3,4-trifluoro-N-[(2S)-1-hydroxypropan-2-yl]anilino)methylidene]propanedioate

C17H20F3NO5 — CID 11485652

IUPACdiethyl 2-[(2,3,4-trifluoro-N-[(2S)-1-hydroxypropan-2-yl]anilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CN(c1ccc(F)c(F)c1F)[C@@H](C)CO)C(=O)OCC
InChIInChI=1S/C17H20F3NO5/c1-4-25-16(23)11(17(24)26-5-2)8-21(10(3)9-22)13-7-6-12(18)14(19)15(13)20/h6-8,10,22H,4-5,9H2,1-3H3/t10-/m0/s1
InChIKeyRIEABDGOOGWJDV-JTQLQIEISA-N
MW375.34 g/mol
LogP2.30
Rot. Bonds8

About diethyl 2-[(2,3,4-trifluoro-N-[(2S)-1-hydroxypropan-2-yl]anilino)methylidene]propanedioate

diethyl 2-[(2,3,4-trifluoro-N-[(2S)-1-hydroxypropan-2-yl]anilino)methylidene]propanedioate (PubChem CID 11485652) has the molecular formula C17H20F3NO5 and a molecular weight of 375.34 g/mol. Its IUPAC name is diethyl 2-[(2,3,4-trifluoro-N-[(2S)-1-hydroxypropan-2-yl]anilino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2,3,4-trifluoro-N-[(2S)-1-hydroxypropan-2-yl]anilino)methylidene]propanedioate
PubChem CID11485652
Molecular FormulaC17H20F3NO5
Molecular Weight375.34 g/mol
Exact Mass375.13
IUPAC Namediethyl 2-[(2,3,4-trifluoro-N-[(2S)-1-hydroxypropan-2-yl]anilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CN(c1ccc(F)c(F)c1F)[C@@H](C)CO)C(=O)OCC
InChIInChI=1S/C17H20F3NO5/c1-4-25-16(23)11(17(24)26-5-2)8-21(10(3)9-22)13-7-6-12(18)14(19)15(13)20/h6-8,10,22H,4-5,9H2,1-3H3/t10-/m0/s1
InChIKeyRIEABDGOOGWJDV-JTQLQIEISA-N
XLogP2.30
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2,3,4-trifluoro-N-[(2S)-1-hydroxypropan-2-yl]anilino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(2,3,4-trifluoro-N-[(2S)-1-hydroxypropan-2-yl]anilino)methylidene]propanedioate (CID 11485652) is diethyl 2-[(2,3,4-trifluoro-N-[(2S)-1-hydroxypropan-2-yl]anilino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(2,3,4-trifluoro-N-[(2S)-1-hydroxypropan-2-yl]anilino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(2,3,4-trifluoro-N-[(2S)-1-hydroxypropan-2-yl]anilino)methylidene]propanedioate is CCOC(=O)C(=CN(c1ccc(F)c(F)c1F)[C@@H](C)CO)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2,3,4-trifluoro-N-[(2S)-1-hydroxypropan-2-yl]anilino)methylidene]propanedioate?
The InChIKey is RIEABDGOOGWJDV-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20F3NO5/c1-4-25-16(23)11(17(24)26-5-2)8-21(10(3)9-22)13-7-6-12(18)14(19)15(13)20/h6-8,10,22H,4-5,9H2,1-3H3/t10-/m0/s1.
What are the key properties of diethyl 2-[(2,3,4-trifluoro-N-[(2S)-1-hydroxypropan-2-yl]anilino)methylidene]propanedioate?
diethyl 2-[(2,3,4-trifluoro-N-[(2S)-1-hydroxypropan-2-yl]anilino)methylidene]propanedioate has a molecular weight of 375.34 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2,3,4-trifluoro-N-[(2S)-1-hydroxypropan-2-yl]anilino)methylidene]propanedioate is sourced from PubChem (CID 11485652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).