propan-2-yl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate

C20H21F3O4 — CID 146594149

IUPACpropan-2-yl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCC(C)OC(=O)C(C)(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H21F3O4/c1-13(2)25-18(24)19(3,4)27-17-11-9-16(10-12-17)26-15-7-5-14(6-8-15)20(21,22)23/h5-13H,1-4H3
InChIKeyHKXGSRKRMZMMLO-UHFFFAOYSA-N
MW382.38 g/mol
LogP5.61
Rot. Bonds6

About propan-2-yl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate

propan-2-yl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate (PubChem CID 146594149) has the molecular formula C20H21F3O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is propan-2-yl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
PubChem CID146594149
Molecular FormulaC20H21F3O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Namepropan-2-yl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCC(C)OC(=O)C(C)(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H21F3O4/c1-13(2)25-18(24)19(3,4)27-17-11-9-16(10-12-17)26-15-7-5-14(6-8-15)20(21,22)23/h5-13H,1-4H3
InChIKeyHKXGSRKRMZMMLO-UHFFFAOYSA-N
XLogP5.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.38
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 146594151
2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 70356908
propan-2-yl 2-methyl-2-(4-methylphenoxy)propanoate
CID 142223299
2-methyl-2-[4-(trifluoromethyl)phenoxy]propanamide
CID 162567943
propan-2-yl 2-[4-(4-hydroxybenzoyl)phenoxy]-2-methylpropanoate
CID 23328939
propan-2-yl 2-[4-[1-(4-chlorophenyl)-1,2-dihydroxyethyl]phenoxy]-2-methylpropanoate
CID 100926057
propan-2-yl 2-[4-(4-aminobenzoyl)phenoxy]-2-methylpropanoate
CID 145449077
propan-2-yl 2-[4-(2,4-difluorophenyl)phenoxy]-2-methylpropanoate
CID 24843423
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid
CID 20555453
azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 12905997
methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 13472766

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The IUPAC name of propan-2-yl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate (CID 146594149) is propan-2-yl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate.
What is the SMILES notation for propan-2-yl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The canonical SMILES for propan-2-yl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate is CC(C)OC(=O)C(C)(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of propan-2-yl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The InChIKey is HKXGSRKRMZMMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O4/c1-13(2)25-18(24)19(3,4)27-17-11-9-16(10-12-17)26-15-7-5-14(6-8-15)20(21,22)23/h5-13H,1-4H3.
What are the key properties of propan-2-yl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
propan-2-yl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate has a molecular weight of 382.38 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate is sourced from PubChem (CID 146594149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).