methyl 4-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2,5-dihydrofuran-3-carboxylate

C19H20F3NO6 — CID 118978265

IUPACmethyl 4-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2,5-dihydrofuran-3-carboxylate
SMILESCCOC(=O)CC(=O)N(Cc1ccc(C(F)(F)F)cc1)C1=C(C(=O)OC)COC1
InChIInChI=1S/C19H20F3NO6/c1-3-29-17(25)8-16(24)23(15-11-28-10-14(15)18(26)27-2)9-12-4-6-13(7-5-12)19(20,21)22/h4-7H,3,8-11H2,1-2H3
InChIKeyGUYCKJURZJYNTP-UHFFFAOYSA-N
MW415.36 g/mol
LogP2.44
Rot. Bonds7

About methyl 4-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2,5-dihydrofuran-3-carboxylate

methyl 4-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2,5-dihydrofuran-3-carboxylate (PubChem CID 118978265) has the molecular formula C19H20F3NO6 and a molecular weight of 415.36 g/mol. Its IUPAC name is methyl 4-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2,5-dihydrofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2,5-dihydrofuran-3-carboxylate
PubChem CID118978265
Molecular FormulaC19H20F3NO6
Molecular Weight415.36 g/mol
Exact Mass415.12
IUPAC Namemethyl 4-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2,5-dihydrofuran-3-carboxylate
SMILESCCOC(=O)CC(=O)N(Cc1ccc(C(F)(F)F)cc1)C1=C(C(=O)OC)COC1
InChIInChI=1S/C19H20F3NO6/c1-3-29-17(25)8-16(24)23(15-11-28-10-14(15)18(26)27-2)9-12-4-6-13(7-5-12)19(20,21)22/h4-7H,3,8-11H2,1-2H3
InChIKeyGUYCKJURZJYNTP-UHFFFAOYSA-N
XLogP2.44
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2,5-dihydrofuran-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-iodopyridine-3-carboxylate
CID 59226082
ethyl 2-[[4-(trifluoromethyl)phenyl]methyl-(trimethylsilylmethyl)amino]acetate
CID 132541057
ethyl 2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 60690805
ethyl N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 60636161
methyl 2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 60965401
4-[(4-bromophenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]-2-methyl-2,5-dihydrofuran-3-carboxylic acid
CID 68573585
ethyl 1-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate
CID 146435290
1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
CID 159023275
methyl 2-[methylsulfamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 122157965
diethyl 2-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 11244970
ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2,5-dihydrofuran-3-carboxylate?
The IUPAC name of methyl 4-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2,5-dihydrofuran-3-carboxylate (CID 118978265) is methyl 4-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2,5-dihydrofuran-3-carboxylate.
What is the SMILES notation for methyl 4-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2,5-dihydrofuran-3-carboxylate?
The canonical SMILES for methyl 4-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2,5-dihydrofuran-3-carboxylate is CCOC(=O)CC(=O)N(Cc1ccc(C(F)(F)F)cc1)C1=C(C(=O)OC)COC1.
What is the InChIKey of methyl 4-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2,5-dihydrofuran-3-carboxylate?
The InChIKey is GUYCKJURZJYNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO6/c1-3-29-17(25)8-16(24)23(15-11-28-10-14(15)18(26)27-2)9-12-4-6-13(7-5-12)19(20,21)22/h4-7H,3,8-11H2,1-2H3.
What are the key properties of methyl 4-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2,5-dihydrofuran-3-carboxylate?
methyl 4-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2,5-dihydrofuran-3-carboxylate has a molecular weight of 415.36 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2,5-dihydrofuran-3-carboxylate is sourced from PubChem (CID 118978265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).