diethyl 2-[[3,4,5-trifluoro-N-(oxan-4-yl)anilino]methylidene]propanedioate

C19H22F3NO5 — CID 59002926

IUPACdiethyl 2-[[3,4,5-trifluoro-N-(oxan-4-yl)anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CN(c1cc(F)c(F)c(F)c1)C1CCOCC1)C(=O)OCC
InChIInChI=1S/C19H22F3NO5/c1-3-27-18(24)14(19(25)28-4-2)11-23(12-5-7-26-8-6-12)13-9-15(20)17(22)16(21)10-13/h9-12H,3-8H2,1-2H3
InChIKeyJPNFXWWVNLTNOH-UHFFFAOYSA-N
MW401.38 g/mol
LogP3.10
Rot. Bonds7

About diethyl 2-[[3,4,5-trifluoro-N-(oxan-4-yl)anilino]methylidene]propanedioate

diethyl 2-[[3,4,5-trifluoro-N-(oxan-4-yl)anilino]methylidene]propanedioate (PubChem CID 59002926) has the molecular formula C19H22F3NO5 and a molecular weight of 401.38 g/mol. Its IUPAC name is diethyl 2-[[3,4,5-trifluoro-N-(oxan-4-yl)anilino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[3,4,5-trifluoro-N-(oxan-4-yl)anilino]methylidene]propanedioate
PubChem CID59002926
Molecular FormulaC19H22F3NO5
Molecular Weight401.38 g/mol
Exact Mass401.15
IUPAC Namediethyl 2-[[3,4,5-trifluoro-N-(oxan-4-yl)anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CN(c1cc(F)c(F)c(F)c1)C1CCOCC1)C(=O)OCC
InChIInChI=1S/C19H22F3NO5/c1-3-27-18(24)14(19(25)28-4-2)11-23(12-5-7-26-8-6-12)13-9-15(20)17(22)16(21)10-13/h9-12H,3-8H2,1-2H3
InChIKeyJPNFXWWVNLTNOH-UHFFFAOYSA-N
XLogP3.10
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
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-[[3,4,5-trifluoro-N-(oxan-4-yl)anilino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[3,4,5-trifluoro-N-(oxan-4-yl)anilino]methylidene]propanedioate (CID 59002926) is diethyl 2-[[3,4,5-trifluoro-N-(oxan-4-yl)anilino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[3,4,5-trifluoro-N-(oxan-4-yl)anilino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[3,4,5-trifluoro-N-(oxan-4-yl)anilino]methylidene]propanedioate is CCOC(=O)C(=CN(c1cc(F)c(F)c(F)c1)C1CCOCC1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[3,4,5-trifluoro-N-(oxan-4-yl)anilino]methylidene]propanedioate?
The InChIKey is JPNFXWWVNLTNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO5/c1-3-27-18(24)14(19(25)28-4-2)11-23(12-5-7-26-8-6-12)13-9-15(20)17(22)16(21)10-13/h9-12H,3-8H2,1-2H3.
What are the key properties of diethyl 2-[[3,4,5-trifluoro-N-(oxan-4-yl)anilino]methylidene]propanedioate?
diethyl 2-[[3,4,5-trifluoro-N-(oxan-4-yl)anilino]methylidene]propanedioate has a molecular weight of 401.38 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[3,4,5-trifluoro-N-(oxan-4-yl)anilino]methylidene]propanedioate is sourced from PubChem (CID 59002926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).