ethyl 2-[4-methyl-3-(3,4,5-trifluoro-2-methylphenyl)phenyl]propanoate

C19H19F3O2 — CID 175327024

IUPACethyl 2-[4-methyl-3-(3,4,5-trifluoro-2-methylphenyl)phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(C)c(-c2cc(F)c(F)c(F)c2C)c1
InChIInChI=1S/C19H19F3O2/c1-5-24-19(23)11(3)13-7-6-10(2)14(8-13)15-9-16(20)18(22)17(21)12(15)4/h6-9,11H,5H2,1-4H3
InChIKeyUBPDZSYBRXFAKR-UHFFFAOYSA-N
MW336.35 g/mol
LogP5.05
Rot. Bonds4

About ethyl 2-[4-methyl-3-(3,4,5-trifluoro-2-methylphenyl)phenyl]propanoate

ethyl 2-[4-methyl-3-(3,4,5-trifluoro-2-methylphenyl)phenyl]propanoate (PubChem CID 175327024) has the molecular formula C19H19F3O2 and a molecular weight of 336.35 g/mol. Its IUPAC name is ethyl 2-[4-methyl-3-(3,4,5-trifluoro-2-methylphenyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-methyl-3-(3,4,5-trifluoro-2-methylphenyl)phenyl]propanoate
PubChem CID175327024
Molecular FormulaC19H19F3O2
Molecular Weight336.35 g/mol
Exact Mass336.13
IUPAC Nameethyl 2-[4-methyl-3-(3,4,5-trifluoro-2-methylphenyl)phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(C)c(-c2cc(F)c(F)c(F)c2C)c1
InChIInChI=1S/C19H19F3O2/c1-5-24-19(23)11(3)13-7-6-10(2)14(8-13)15-9-16(20)18(22)17(21)12(15)4/h6-9,11H,5H2,1-4H3
InChIKeyUBPDZSYBRXFAKR-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.35
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614
ethyl 2-(2,3,4-trifluorophenyl)propanoate
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CID 66702388
ethyl 2-[2,3,6-trifluoro-4-methyl-5-(2-methylphenyl)phenyl]propanoate
CID 175327025
ethyl 2-(3-fluoro-4-methylphenyl)-2-hydroxyacetate
CID 63648295
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
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CID 129387500
ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
CID 70640795
ethyl 2-(2,3-dihydro-1H-inden-5-yl)propanoate
CID 164900857
ethyl 2-(4-bromo-3-chlorophenyl)propanoate
CID 105426704
ethyl 2-(7-chlorothianthren-2-yl)propanoate
CID 54242124
ethyl 2-(8-chlorothianthren-2-yl)propanoate
CID 54439856

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methyl-3-(3,4,5-trifluoro-2-methylphenyl)phenyl]propanoate?
The IUPAC name of ethyl 2-[4-methyl-3-(3,4,5-trifluoro-2-methylphenyl)phenyl]propanoate (CID 175327024) is ethyl 2-[4-methyl-3-(3,4,5-trifluoro-2-methylphenyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-[4-methyl-3-(3,4,5-trifluoro-2-methylphenyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-[4-methyl-3-(3,4,5-trifluoro-2-methylphenyl)phenyl]propanoate is CCOC(=O)C(C)c1ccc(C)c(-c2cc(F)c(F)c(F)c2C)c1.
What is the InChIKey of ethyl 2-[4-methyl-3-(3,4,5-trifluoro-2-methylphenyl)phenyl]propanoate?
The InChIKey is UBPDZSYBRXFAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O2/c1-5-24-19(23)11(3)13-7-6-10(2)14(8-13)15-9-16(20)18(22)17(21)12(15)4/h6-9,11H,5H2,1-4H3.
What are the key properties of ethyl 2-[4-methyl-3-(3,4,5-trifluoro-2-methylphenyl)phenyl]propanoate?
ethyl 2-[4-methyl-3-(3,4,5-trifluoro-2-methylphenyl)phenyl]propanoate has a molecular weight of 336.35 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methyl-3-(3,4,5-trifluoro-2-methylphenyl)phenyl]propanoate is sourced from PubChem (CID 175327024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).