[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate

C20H20ClF3O3 — CID 122649601

IUPAC[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(C)c1COc1cc(Cl)c(CC)cc1C(F)(F)F
InChIInChI=1S/C20H20ClF3O3/c1-4-13-9-15(20(22,23)24)18(10-16(13)21)26-11-14-12(3)7-6-8-17(14)27-19(25)5-2/h6-10H,4-5,11H2,1-3H3
InChIKeyMASSEWFEVADTHH-UHFFFAOYSA-N
MW400.82 g/mol
LogP6.12
Rot. Bonds6

About [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate

[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate (PubChem CID 122649601) has the molecular formula C20H20ClF3O3 and a molecular weight of 400.82 g/mol. Its IUPAC name is [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate.

Molecular Properties

Compound Name[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate
PubChem CID122649601
Molecular FormulaC20H20ClF3O3
Molecular Weight400.82 g/mol
Exact Mass400.11
IUPAC Name[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(C)c1COc1cc(Cl)c(CC)cc1C(F)(F)F
InChIInChI=1S/C20H20ClF3O3/c1-4-13-9-15(20(22,23)24)18(10-16(13)21)26-11-14-12(3)7-6-8-17(14)27-19(25)5-2/h6-10H,4-5,11H2,1-3H3
InChIKeyMASSEWFEVADTHH-UHFFFAOYSA-N
XLogP6.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.82
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl] propanoate
CID 122650057
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] propanoate
CID 122626539
[2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122650029
[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate
CID 122646125
[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] methyl carbonate
CID 122649243
[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122649810
[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
CID 122645889
[2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
CID 122645998
[3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate
CID 126604240
[3-methoxy-2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate
CID 144860986
[2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate
CID 122645653
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122649443

Frequently Asked Questions

What is the IUPAC name of [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate?
The IUPAC name of [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate (CID 122649601) is [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate.
What is the SMILES notation for [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate?
The canonical SMILES for [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate is CCC(=O)Oc1cccc(C)c1COc1cc(Cl)c(CC)cc1C(F)(F)F.
What is the InChIKey of [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate?
The InChIKey is MASSEWFEVADTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3O3/c1-4-13-9-15(20(22,23)24)18(10-16(13)21)26-11-14-12(3)7-6-8-17(14)27-19(25)5-2/h6-10H,4-5,11H2,1-3H3.
What are the key properties of [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate?
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate has a molecular weight of 400.82 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate is sourced from PubChem (CID 122649601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).