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

C20H20ClF3O4 — CID 122650057

IUPAC[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl] propanoate
SMILESCCC(=O)Oc1cccc(OC)c1COc1cc(Cl)c(CC)cc1C(F)(F)F
InChIInChI=1S/C20H20ClF3O4/c1-4-12-9-14(20(22,23)24)18(10-15(12)21)27-11-13-16(26-3)7-6-8-17(13)28-19(25)5-2/h6-10H,4-5,11H2,1-3H3
InChIKeyZLDAMMITTYWKCK-UHFFFAOYSA-N
MW416.82 g/mol
LogP5.82
Rot. Bonds7

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

[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl] propanoate (PubChem CID 122650057) has the molecular formula C20H20ClF3O4 and a molecular weight of 416.82 g/mol. Its IUPAC name is [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl] propanoate.

Molecular Properties

Compound Name[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl] propanoate
PubChem CID122650057
Molecular FormulaC20H20ClF3O4
Molecular Weight416.82 g/mol
Exact Mass416.10
IUPAC Name[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl] propanoate
SMILESCCC(=O)Oc1cccc(OC)c1COc1cc(Cl)c(CC)cc1C(F)(F)F
InChIInChI=1S/C20H20ClF3O4/c1-4-12-9-14(20(22,23)24)18(10-15(12)21)27-11-13-16(26-3)7-6-8-17(13)28-19(25)5-2/h6-10H,4-5,11H2,1-3H3
InChIKeyZLDAMMITTYWKCK-UHFFFAOYSA-N
XLogP5.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.82
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylphenyl] propanoate
CID 122649601
[2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122650029
[3-methoxy-2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate
CID 144860986
[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate
CID 122646125
[3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate
CID 126604240
[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122649810
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate
CID 122649468
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] propanoate
CID 122626539
[2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate
CID 122645653
[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate
CID 122626749
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate
CID 122626526
[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] methyl carbonate
CID 122649243

Frequently Asked Questions

What is the IUPAC name of [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl] propanoate?
The IUPAC name of [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl] propanoate (CID 122650057) is [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl] propanoate.
What is the SMILES notation for [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl] propanoate?
The canonical SMILES for [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl] propanoate is CCC(=O)Oc1cccc(OC)c1COc1cc(Cl)c(CC)cc1C(F)(F)F.
What is the InChIKey of [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl] propanoate?
The InChIKey is ZLDAMMITTYWKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3O4/c1-4-12-9-14(20(22,23)24)18(10-15(12)21)27-11-13-16(26-3)7-6-8-17(13)28-19(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-methoxyphenyl] propanoate?
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl] propanoate has a molecular weight of 416.82 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl] propanoate is sourced from PubChem (CID 122650057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).