ethyl 3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate

C19H14Cl2F6O3 — CID 14772311

IUPACethyl 3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1C(F)(F)F
InChIInChI=1S/C19H14Cl2F6O3/c1-2-29-16(28)6-3-10-7-12(4-5-13(10)19(25,26)27)30-17-14(20)8-11(9-15(17)21)18(22,23)24/h4-5,7-9H,2-3,6H2,1H3
InChIKeyNRZCWYSJVCHIBL-UHFFFAOYSA-N
MW475.21 g/mol
LogP7.32
Rot. Bonds6

About ethyl 3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate

ethyl 3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate (PubChem CID 14772311) has the molecular formula C19H14Cl2F6O3 and a molecular weight of 475.21 g/mol. Its IUPAC name is ethyl 3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate
PubChem CID14772311
Molecular FormulaC19H14Cl2F6O3
Molecular Weight475.21 g/mol
Exact Mass474.02
IUPAC Nameethyl 3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1C(F)(F)F
InChIInChI=1S/C19H14Cl2F6O3/c1-2-29-16(28)6-3-10-7-12(4-5-13(10)19(25,26)27)30-17-14(20)8-11(9-15(17)21)18(22,23)24/h4-5,7-9H,2-3,6H2,1H3
InChIKeyNRZCWYSJVCHIBL-UHFFFAOYSA-N
XLogP7.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.21
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzofenac
CID 91676
2-(3,5-Dichloro-4-{4-hydroxy-3-[2-(trifluoromethyl)phenyl]phenoxy}phenyl)acetic acid
CID 23648106
(S)-2-(4-(3-(2-chloro-4-(2,2,2-trifluoroethyl)phenoxy)propoxy)benzyl)-2-methylbutanoic acid
CID 44409279
3-(4-(2-Chloro-4-(trifluoromethyl)phenoxy)phenyl)propanoic acid
CID 54584570
(S)-2-(4-(3-(2-chloro-4-(trifluoromethyl)phenoxy)propoxy)benzyl)-2-methylbutanoic acid
CID 44409274
cis-(1S,2R)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-prop-1-ynylcyclopropane-1-carboxylic acid
CID 54580626
Rac-3-(4-(2,4-dichlorophenoxy)phenyl)butanoic acid
CID 21322577
trans-(1R,2R)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-prop-1-ynylcyclopropane-1-carboxylic acid
CID 54580627
3-(4-(3-(2-Chloro-4-methylphenoxy)propoxy)phenyl)propanoic acid
CID 54585197
Benzyl [4-(benzyloxy)-3-chlorophenyl]acetate
CID 4082402
(3-Chloro-4-((3-chloro-4-methoxybenzyl)oxy)phenyl)acetic acid
CID 12347959
Alkenyldiarylmethanes (ADAM) 32b
CID 5327763

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate (CID 14772311) is ethyl 3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate is CCOC(=O)CCc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1C(F)(F)F.
What is the InChIKey of ethyl 3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate?
The InChIKey is NRZCWYSJVCHIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F6O3/c1-2-29-16(28)6-3-10-7-12(4-5-13(10)19(25,26)27)30-17-14(20)8-11(9-15(17)21)18(22,23)24/h4-5,7-9H,2-3,6H2,1H3.
What are the key properties of ethyl 3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate?
ethyl 3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate has a molecular weight of 475.21 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 14772311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).