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

C20H17ClF6O3 — CID 122626547

IUPAC[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(C(F)(F)F)c1COc1cc(Cl)c(CC)cc1C(F)(F)F
InChIInChI=1S/C20H17ClF6O3/c1-3-11-8-14(20(25,26)27)17(9-15(11)21)29-10-12-13(19(22,23)24)6-5-7-16(12)30-18(28)4-2/h5-9H,3-4,10H2,1-2H3
InChIKeyGAIZMLQWVOIYFF-UHFFFAOYSA-N
MW454.79 g/mol
LogP6.83
Rot. Bonds6

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

[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl] propanoate (PubChem CID 122626547) has the molecular formula C20H17ClF6O3 and a molecular weight of 454.79 g/mol. Its IUPAC name is [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl] propanoate.

Molecular Properties

Compound Name[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl] propanoate
PubChem CID122626547
Molecular FormulaC20H17ClF6O3
Molecular Weight454.79 g/mol
Exact Mass454.08
IUPAC Name[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(C(F)(F)F)c1COc1cc(Cl)c(CC)cc1C(F)(F)F
InChIInChI=1S/C20H17ClF6O3/c1-3-11-8-14(20(25,26)27)17(9-15(11)21)29-10-12-13(19(22,23)24)6-5-7-16(12)30-18(28)4-2/h5-9H,3-4,10H2,1-2H3
InChIKeyGAIZMLQWVOIYFF-UHFFFAOYSA-N
XLogP6.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.79
LogP ≤ 56.83
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

4-[4-[2-Chloro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid
CID 134132142
4-[4-[2-Chloro-5-(trifluoromethoxy)phenyl]-2-methylphenoxy]butanoic acid
CID 134136175
4-[4-[2-Chloro-5-(trifluoromethoxy)phenyl]-3-methylphenoxy]butanoic acid
CID 134155277
ethyl (E,Z,E,E)-9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-4-fluoro-3,7-dimethyl-2,4,6,8-nonatetraenoate
CID 12651443
ethyl (2E,4Z,6E,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 12651444
Benzene, 1,1'-oxybis-, monochloro tris(2-methylpropyl) deriv.
CID 171868
methyl (2E,4E,6Z,8E)-9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 12960814
Clofoctol, trifluoroacetate
CID 91744536
Clofoctol, pentafluoropropionate
CID 91745330
Clofoctol, heptafluorobutyrate
CID 91745786
[8-Chloro-6-(difluoromethoxy)naphthalen-2-yl] 3,3-difluoro-2-methylpropanoate
CID 20335262
(2E,4Z,6E,8E)-9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 20494850

Frequently Asked Questions

What is the IUPAC name of [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl] propanoate?
The IUPAC name of [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl] propanoate (CID 122626547) is [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl] propanoate.
What is the SMILES notation for [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl] propanoate?
The canonical SMILES for [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl] propanoate is CCC(=O)Oc1cccc(C(F)(F)F)c1COc1cc(Cl)c(CC)cc1C(F)(F)F.
What is the InChIKey of [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl] propanoate?
The InChIKey is GAIZMLQWVOIYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF6O3/c1-3-11-8-14(20(25,26)27)17(9-15(11)21)29-10-12-13(19(22,23)24)6-5-7-16(12)30-18(28)4-2/h5-9H,3-4,10H2,1-2H3.
What are the key properties of [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl] propanoate?
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl] propanoate has a molecular weight of 454.79 g/mol, XLogP of 6.83, 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-(trifluoromethyl)phenyl] propanoate is sourced from PubChem (CID 122626547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).