4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide

C21H20F3NO5 — CID 55969709

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)NCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F3NO5/c22-21(23,24)15-2-4-16(5-3-15)28-10-9-25-20(27)8-6-17(26)14-1-7-18-19(13-14)30-12-11-29-18/h1-5,7,13H,6,8-12H2,(H,25,27)
InChIKeyKQMLJBPFDMZUCS-UHFFFAOYSA-N
MW423.39 g/mol
LogP3.63
Rot. Bonds8

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide (PubChem CID 55969709) has the molecular formula C21H20F3NO5 and a molecular weight of 423.39 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide
PubChem CID55969709
Molecular FormulaC21H20F3NO5
Molecular Weight423.39 g/mol
Exact Mass423.13
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)NCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F3NO5/c22-21(23,24)15-2-4-16(5-3-15)28-10-9-25-20(27)8-6-17(26)14-1-7-18-19(13-14)30-12-11-29-18/h1-5,7,13H,6,8-12H2,(H,25,27)
InChIKeyKQMLJBPFDMZUCS-UHFFFAOYSA-N
XLogP3.63
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-morpholin-4-yl-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 47059248
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 68769341
N-[2-(4-tert-butylphenoxy)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 24548378
N-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 110355187
3-amino-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 119296668
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 18121428
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 26710403
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-phenoxyethyl)acetamide
CID 26903201
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 24593426
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpropanamide
CID 113197929
1-[2-(4-tert-butylphenoxy)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 112972923
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 55978571

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide (CID 55969709) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide is O=C(CCC(=O)c1ccc2c(c1)OCCO2)NCCOc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide?
The InChIKey is KQMLJBPFDMZUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO5/c22-21(23,24)15-2-4-16(5-3-15)28-10-9-25-20(27)8-6-17(26)14-1-7-18-19(13-14)30-12-11-29-18/h1-5,7,13H,6,8-12H2,(H,25,27).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide has a molecular weight of 423.39 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide is sourced from PubChem (CID 55969709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).