3-[3-ethoxycarbonyl-2-(trifluoromethoxy)phenyl]propanoic acid

C13H13F3O5 — CID 134640979

IUPAC3-[3-ethoxycarbonyl-2-(trifluoromethoxy)phenyl]propanoic acid
SMILESCCOC(=O)c1cccc(CCC(=O)O)c1OC(F)(F)F
InChIInChI=1S/C13H13F3O5/c1-2-20-12(19)9-5-3-4-8(6-7-10(17)18)11(9)21-13(14,15)16/h3-5H,2,6-7H2,1H3,(H,17,18)
InChIKeyYKAPPVLXZIDYRO-UHFFFAOYSA-N
MW306.24 g/mol
LogP2.78
Rot. Bonds6

About 3-[3-ethoxycarbonyl-2-(trifluoromethoxy)phenyl]propanoic acid

3-[3-ethoxycarbonyl-2-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 134640979) has the molecular formula C13H13F3O5 and a molecular weight of 306.24 g/mol. Its IUPAC name is 3-[3-ethoxycarbonyl-2-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-ethoxycarbonyl-2-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID134640979
Molecular FormulaC13H13F3O5
Molecular Weight306.24 g/mol
Exact Mass306.07
IUPAC Name3-[3-ethoxycarbonyl-2-(trifluoromethoxy)phenyl]propanoic acid
SMILESCCOC(=O)c1cccc(CCC(=O)O)c1OC(F)(F)F
InChIInChI=1S/C13H13F3O5/c1-2-20-12(19)9-5-3-4-8(6-7-10(17)18)11(9)21-13(14,15)16/h3-5H,2,6-7H2,1H3,(H,17,18)
InChIKeyYKAPPVLXZIDYRO-UHFFFAOYSA-N
XLogP2.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-ethoxycarbonyl-2-methylsulfanylphenyl)propanoic acid
CID 134642602
3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid
CID 134644332
ethyl 2-methoxy-3-[2-(methylamino)ethyl]benzoate
CID 90953243
ethyl 3-[2-methoxy-3-(trifluoromethoxy)phenyl]propanoate
CID 134632476
3-[3-(bromomethyl)-2-ethoxycarbonylphenyl]propanoic acid
CID 134648712
3-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanoic acid
CID 134621107
ethyl 3-ethyl-2-hydroxybenzoate
CID 101432634
3-(2-ethoxy-6-ethoxycarbonylphenyl)propanoic acid
CID 134644738
methyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate
CID 134613854
3-ethoxycarbonyl-2-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 169449761
ethyl 2-[3-sulfanyl-2-(trifluoromethoxy)phenyl]acetate
CID 170999403
ethyl 3-cyano-4-methyl-2-(trifluoromethoxy)benzoate
CID 134633042

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxycarbonyl-2-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[3-ethoxycarbonyl-2-(trifluoromethoxy)phenyl]propanoic acid (CID 134640979) is 3-[3-ethoxycarbonyl-2-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-ethoxycarbonyl-2-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[3-ethoxycarbonyl-2-(trifluoromethoxy)phenyl]propanoic acid is CCOC(=O)c1cccc(CCC(=O)O)c1OC(F)(F)F.
What is the InChIKey of 3-[3-ethoxycarbonyl-2-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is YKAPPVLXZIDYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O5/c1-2-20-12(19)9-5-3-4-8(6-7-10(17)18)11(9)21-13(14,15)16/h3-5H,2,6-7H2,1H3,(H,17,18).
What are the key properties of 3-[3-ethoxycarbonyl-2-(trifluoromethoxy)phenyl]propanoic acid?
3-[3-ethoxycarbonyl-2-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 306.24 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxycarbonyl-2-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 134640979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).