(1-ethoxy-1-oxopropan-2-yl) 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate

C19H16ClF3O5 — CID 13228664

IUPAC(1-ethoxy-1-oxopropan-2-yl) 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
SMILESCCOC(=O)C(C)OC(=O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C19H16ClF3O5/c1-3-26-17(24)11(2)27-18(25)12-5-4-6-14(9-12)28-16-8-7-13(10-15(16)20)19(21,22)23/h4-11H,3H2,1-2H3
InChIKeyDOLMSCQDFJTGQH-UHFFFAOYSA-N
MW416.78 g/mol
LogP5.26
Rot. Bonds6

About (1-ethoxy-1-oxopropan-2-yl) 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate

(1-ethoxy-1-oxopropan-2-yl) 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate (PubChem CID 13228664) has the molecular formula C19H16ClF3O5 and a molecular weight of 416.78 g/mol. Its IUPAC name is (1-ethoxy-1-oxopropan-2-yl) 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate.

Molecular Properties

Compound Name(1-ethoxy-1-oxopropan-2-yl) 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
PubChem CID13228664
Molecular FormulaC19H16ClF3O5
Molecular Weight416.78 g/mol
Exact Mass416.06
IUPAC Name(1-ethoxy-1-oxopropan-2-yl) 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
SMILESCCOC(=O)C(C)OC(=O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C19H16ClF3O5/c1-3-26-17(24)11(2)27-18(25)12-5-4-6-14(9-12)28-16-8-7-13(10-15(16)20)19(21,22)23/h4-11H,3H2,1-2H3
InChIKeyDOLMSCQDFJTGQH-UHFFFAOYSA-N
XLogP5.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.78
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1-ethoxy-1-oxopropan-2-yl) 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate with MolForge

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Related Compounds

(S)-3-{4-[3-(4-Benzoyl-phenoxy)-propoxy]-3-chloro-phenyl}-2-methoxy-propionic acid
CID 44392315
Methyl 3-chloro-4-[(3,4-difluorobenzyl)oxy]benzoate
CID 44570902
2-[5-(8-Chloro-4-oxochromen-2-yl)-2-(trifluoromethyl)phenoxy]acetic acid
CID 154647326
3-[2-Chloro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 91685
Benzoic acid, 3-[2-chloro-4-(trifluoromethyl)phenoxy]-, sodium salt (1:1)
CID 23672269
4-Acetylphenyl (2-chlorophenoxy)acetate
CID 968975
Methyl 3-chloro-4-[(3,5-difluorophenyl)methoxy]benzoate
CID 44570904
Ethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate
CID 155145950
Methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate
CID 155146107
Methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate
CID 155154075
3-[[2-Chloro-4-(trifluoromethyl)phenoxy]methyl]-5-methoxybenzoic acid
CID 155154173
(2,6-Dichloro-4-propionyl-phenoxy)-phenyl-acetic acid
CID 11772573

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate?
The IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate (CID 13228664) is (1-ethoxy-1-oxopropan-2-yl) 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate.
What is the SMILES notation for (1-ethoxy-1-oxopropan-2-yl) 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate?
The canonical SMILES for (1-ethoxy-1-oxopropan-2-yl) 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate is CCOC(=O)C(C)OC(=O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of (1-ethoxy-1-oxopropan-2-yl) 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate?
The InChIKey is DOLMSCQDFJTGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3O5/c1-3-26-17(24)11(2)27-18(25)12-5-4-6-14(9-12)28-16-8-7-13(10-15(16)20)19(21,22)23/h4-11H,3H2,1-2H3.
What are the key properties of (1-ethoxy-1-oxopropan-2-yl) 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate?
(1-ethoxy-1-oxopropan-2-yl) 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate has a molecular weight of 416.78 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxopropan-2-yl) 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate is sourced from PubChem (CID 13228664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).