ethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate

C22H21F3O6 — CID 54009826

IUPACethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
SMILESCCOC(=O)C(C(C)=O)C(=O)[C@@H](C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H21F3O6/c1-4-29-21(28)19(13(2)26)20(27)14(3)30-16-9-11-18(12-10-16)31-17-7-5-15(6-8-17)22(23,24)25/h5-12,14,19H,4H2,1-3H3/t14-,19?/m1/s1
InChIKeyKRNHJCABAOFEOP-MJTSIZKDSA-N
MW438.40 g/mol
LogP4.60
Rot. Bonds9

About ethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate

ethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate (PubChem CID 54009826) has the molecular formula C22H21F3O6 and a molecular weight of 438.40 g/mol. Its IUPAC name is ethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate.

Molecular Properties

Compound Nameethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
PubChem CID54009826
Molecular FormulaC22H21F3O6
Molecular Weight438.40 g/mol
Exact Mass438.13
IUPAC Nameethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
SMILESCCOC(=O)C(C(C)=O)C(=O)[C@@H](C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H21F3O6/c1-4-29-21(28)19(13(2)26)20(27)14(3)30-16-9-11-18(12-10-16)31-17-7-5-15(6-8-17)22(23,24)25/h5-12,14,19H,4H2,1-3H3/t14-,19?/m1/s1
InChIKeyKRNHJCABAOFEOP-MJTSIZKDSA-N
XLogP4.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 12905997
ethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate
CID 98081765
butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate
CID 102301970
1-amino-1-dibutoxyphosphoryl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butan-2-one
CID 88640269
azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid
CID 20555453
ethyl 3-amino-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 13477880
methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 13472766
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid
CID 12906025
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 70590063
(cyclopentylideneamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 12852253
[(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 13325088

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate?
The IUPAC name of ethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate (CID 54009826) is ethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate.
What is the SMILES notation for ethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate?
The canonical SMILES for ethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate is CCOC(=O)C(C(C)=O)C(=O)[C@@H](C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate?
The InChIKey is KRNHJCABAOFEOP-MJTSIZKDSA-N. The full InChI is InChI=1S/C22H21F3O6/c1-4-29-21(28)19(13(2)26)20(27)14(3)30-16-9-11-18(12-10-16)31-17-7-5-15(6-8-17)22(23,24)25/h5-12,14,19H,4H2,1-3H3/t14-,19?/m1/s1.
What are the key properties of ethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate?
ethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate has a molecular weight of 438.40 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate is sourced from PubChem (CID 54009826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).