diethyl 2-[(E,1R)-4,4,4-trifluoro-1-naphthalen-2-ylbut-2-enyl]propanedioate

C21H21F3O4 — CID 134955447

IUPACdiethyl 2-[(E,1R)-4,4,4-trifluoro-1-naphthalen-2-ylbut-2-enyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](/C=C/C(F)(F)F)c1ccc2ccccc2c1
InChIInChI=1S/C21H21F3O4/c1-3-27-19(25)18(20(26)28-4-2)17(11-12-21(22,23)24)16-10-9-14-7-5-6-8-15(14)13-16/h5-13,17-18H,3-4H2,1-2H3/b12-11+/t17-/m0/s1
InChIKeySOASUWPSFQEZAV-FLVLSHQESA-N
MW394.39 g/mol
LogP4.78
Rot. Bonds7

About diethyl 2-[(E,1R)-4,4,4-trifluoro-1-naphthalen-2-ylbut-2-enyl]propanedioate

diethyl 2-[(E,1R)-4,4,4-trifluoro-1-naphthalen-2-ylbut-2-enyl]propanedioate (PubChem CID 134955447) has the molecular formula C21H21F3O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is diethyl 2-[(E,1R)-4,4,4-trifluoro-1-naphthalen-2-ylbut-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E,1R)-4,4,4-trifluoro-1-naphthalen-2-ylbut-2-enyl]propanedioate
PubChem CID134955447
Molecular FormulaC21H21F3O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Namediethyl 2-[(E,1R)-4,4,4-trifluoro-1-naphthalen-2-ylbut-2-enyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](/C=C/C(F)(F)F)c1ccc2ccccc2c1
InChIInChI=1S/C21H21F3O4/c1-3-27-19(25)18(20(26)28-4-2)17(11-12-21(22,23)24)16-10-9-14-7-5-6-8-15(14)13-16/h5-13,17-18H,3-4H2,1-2H3/b12-11+/t17-/m0/s1
InChIKeySOASUWPSFQEZAV-FLVLSHQESA-N
XLogP4.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-naphthylacetate
CID 256821
(S)-Naphthalen-2-yl-(S)-tetrahydro-pyran-2-yl-acetic acid methyl ester
CID 11748079
Diethyl 2-(1-naphthyl)malonate
CID 240505
Methyl 4-(2-naphthyl)butyrate
CID 4053289
Propan-2-yl 2-naphthalen-2-ylbutanoate
CID 42601241
(R)-Naphthalen-2-yl-(S)-tetrahydro-pyran-2-yl-acetic acid methyl ester
CID 11098085
Diethyl-4-phenanthroyl malonate
CID 300023
4-Hexyl-3-(3-naphthalen-2-ylpropyl)oxetan-2-one
CID 122456293
4-Ethyl-3-(3-naphthalen-2-ylpropyl)oxetan-2-one
CID 122456295
3-(4-Naphthalen-2-ylbutyl)-4-propyloxetan-2-one
CID 122456303
4-Methyl-3-(3-naphthalen-2-ylpropyl)oxetan-2-one
CID 122456306
3-(3-Naphthalen-2-ylpropyl)-4-propyloxetan-2-one
CID 122456308

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E,1R)-4,4,4-trifluoro-1-naphthalen-2-ylbut-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E,1R)-4,4,4-trifluoro-1-naphthalen-2-ylbut-2-enyl]propanedioate (CID 134955447) is diethyl 2-[(E,1R)-4,4,4-trifluoro-1-naphthalen-2-ylbut-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E,1R)-4,4,4-trifluoro-1-naphthalen-2-ylbut-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E,1R)-4,4,4-trifluoro-1-naphthalen-2-ylbut-2-enyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H](/C=C/C(F)(F)F)c1ccc2ccccc2c1.
What is the InChIKey of diethyl 2-[(E,1R)-4,4,4-trifluoro-1-naphthalen-2-ylbut-2-enyl]propanedioate?
The InChIKey is SOASUWPSFQEZAV-FLVLSHQESA-N. The full InChI is InChI=1S/C21H21F3O4/c1-3-27-19(25)18(20(26)28-4-2)17(11-12-21(22,23)24)16-10-9-14-7-5-6-8-15(14)13-16/h5-13,17-18H,3-4H2,1-2H3/b12-11+/t17-/m0/s1.
What are the key properties of diethyl 2-[(E,1R)-4,4,4-trifluoro-1-naphthalen-2-ylbut-2-enyl]propanedioate?
diethyl 2-[(E,1R)-4,4,4-trifluoro-1-naphthalen-2-ylbut-2-enyl]propanedioate has a molecular weight of 394.39 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E,1R)-4,4,4-trifluoro-1-naphthalen-2-ylbut-2-enyl]propanedioate is sourced from PubChem (CID 134955447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).