propan-2-yl 3-ethyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate

C21H23F3O3 — CID 121367607

IUPACpropan-2-yl 3-ethyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
SMILESCCc1cccc(C(=O)OC(C)C)c1COc1ccc(C)cc1C(F)(F)F
InChIInChI=1S/C21H23F3O3/c1-5-15-7-6-8-16(20(25)27-13(2)3)17(15)12-26-19-10-9-14(4)11-18(19)21(22,23)24/h6-11,13H,5,12H2,1-4H3
InChIKeyPMWGXMJSNQNKLG-UHFFFAOYSA-N
MW380.41 g/mol
LogP5.72
Rot. Bonds6

About propan-2-yl 3-ethyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate

propan-2-yl 3-ethyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate (PubChem CID 121367607) has the molecular formula C21H23F3O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is propan-2-yl 3-ethyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-ethyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
PubChem CID121367607
Molecular FormulaC21H23F3O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Namepropan-2-yl 3-ethyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
SMILESCCc1cccc(C(=O)OC(C)C)c1COc1ccc(C)cc1C(F)(F)F
InChIInChI=1S/C21H23F3O3/c1-5-15-7-6-8-16(20(25)27-13(2)3)17(15)12-26-19-10-9-14(4)11-18(19)21(22,23)24/h6-11,13H,5,12H2,1-4H3
InChIKeyPMWGXMJSNQNKLG-UHFFFAOYSA-N
XLogP5.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.41
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
CID 121367605
methyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate
CID 121367533
propyl 3-chloro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
CID 121367634
3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl bromide
CID 121367531
methyl [3-methyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] carbonate
CID 122645421
[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate
CID 122646125
3-cyclopropyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl chloride
CID 121367503
propan-2-yl 2-ethyl-4-methylbenzoate
CID 143066074
propan-2-yl 3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]benzoate
CID 121367597
N-[3-fluoro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]propanamide
CID 129038628
methyl N-[2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate
CID 129038342
propan-2-yl 2-amino-3-(trifluoromethyl)benzoate
CID 60837934

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-ethyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate?
The IUPAC name of propan-2-yl 3-ethyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate (CID 121367607) is propan-2-yl 3-ethyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate.
What is the SMILES notation for propan-2-yl 3-ethyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate?
The canonical SMILES for propan-2-yl 3-ethyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate is CCc1cccc(C(=O)OC(C)C)c1COc1ccc(C)cc1C(F)(F)F.
What is the InChIKey of propan-2-yl 3-ethyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate?
The InChIKey is PMWGXMJSNQNKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O3/c1-5-15-7-6-8-16(20(25)27-13(2)3)17(15)12-26-19-10-9-14(4)11-18(19)21(22,23)24/h6-11,13H,5,12H2,1-4H3.
What are the key properties of propan-2-yl 3-ethyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate?
propan-2-yl 3-ethyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate has a molecular weight of 380.41 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-ethyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate is sourced from PubChem (CID 121367607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).