methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate

C19H17F3O5 — CID 13472766

IUPACmethyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
SMILESCOC(=O)CC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H17F3O5/c1-12(17(23)11-18(24)25-2)26-14-7-9-16(10-8-14)27-15-5-3-13(4-6-15)19(20,21)22/h3-10,12H,11H2,1-2H3/t12-/m1/s1
InChIKeyAGEOAKGINNQBCR-GFCCVEGCSA-N
MW382.33 g/mol
LogP4.40
Rot. Bonds7

About methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate

methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate (PubChem CID 13472766) has the molecular formula C19H17F3O5 and a molecular weight of 382.33 g/mol. Its IUPAC name is methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
PubChem CID13472766
Molecular FormulaC19H17F3O5
Molecular Weight382.33 g/mol
Exact Mass382.10
IUPAC Namemethyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
SMILESCOC(=O)CC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H17F3O5/c1-12(17(23)11-18(24)25-2)26-14-7-9-16(10-8-14)27-15-5-3-13(4-6-15)19(20,21)22/h3-10,12H,11H2,1-2H3/t12-/m1/s1
InChIKeyAGEOAKGINNQBCR-GFCCVEGCSA-N
XLogP4.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid
CID 20555453
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 12905997
methyl 3-oxo-3-[4-[4-(trifluoromethyl)phenoxy]anilino]propanoate
CID 169084967
methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate
CID 150992309
ethyl 3-amino-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 13477880
[(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 13325088
2-(2-chloroacetyl)oxyethynyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 158004558
potassium N-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]carbamodithioate
CID 139682382
(2R)-N-(1-phenylethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 158170724
ethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 54009826
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 70590063

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate?
The IUPAC name of methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate (CID 13472766) is methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate.
What is the SMILES notation for methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate?
The canonical SMILES for methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate is COC(=O)CC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate?
The InChIKey is AGEOAKGINNQBCR-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17F3O5/c1-12(17(23)11-18(24)25-2)26-14-7-9-16(10-8-14)27-15-5-3-13(4-6-15)19(20,21)22/h3-10,12H,11H2,1-2H3/t12-/m1/s1.
What are the key properties of methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate?
methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate has a molecular weight of 382.33 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate is sourced from PubChem (CID 13472766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).