2-(4-ethoxy-4-oxobut-1-enyl)-4-(trifluoromethyl)benzoic acid

C14H13F3O4 — CID 170797045

IUPAC2-(4-ethoxy-4-oxobut-1-enyl)-4-(trifluoromethyl)benzoic acid
SMILESCCOC(=O)CC=Cc1cc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C14H13F3O4/c1-2-21-12(18)5-3-4-9-8-10(14(15,16)17)6-7-11(9)13(19)20/h3-4,6-8H,2,5H2,1H3,(H,19,20)
InChIKeyXXTMPMVRLQLJLA-UHFFFAOYSA-N
MW302.25 g/mol
LogP3.37
Rot. Bonds5

About 2-(4-ethoxy-4-oxobut-1-enyl)-4-(trifluoromethyl)benzoic acid

2-(4-ethoxy-4-oxobut-1-enyl)-4-(trifluoromethyl)benzoic acid (PubChem CID 170797045) has the molecular formula C14H13F3O4 and a molecular weight of 302.25 g/mol. Its IUPAC name is 2-(4-ethoxy-4-oxobut-1-enyl)-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(4-ethoxy-4-oxobut-1-enyl)-4-(trifluoromethyl)benzoic acid
PubChem CID170797045
Molecular FormulaC14H13F3O4
Molecular Weight302.25 g/mol
Exact Mass302.08
IUPAC Name2-(4-ethoxy-4-oxobut-1-enyl)-4-(trifluoromethyl)benzoic acid
SMILESCCOC(=O)CC=Cc1cc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C14H13F3O4/c1-2-21-12(18)5-3-4-9-8-10(14(15,16)17)6-7-11(9)13(19)20/h3-4,6-8H,2,5H2,1H3,(H,19,20)
InChIKeyXXTMPMVRLQLJLA-UHFFFAOYSA-N
XLogP3.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170797046
2-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)benzoic acid
CID 170477459
ethyl 4-(2-amino-5-tert-butylphenyl)but-3-enoate
CID 170796762
ethyl 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enoate
CID 170796626
ethyl 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enoate
CID 170796694
ethyl 3-[2-(2,2,2-trifluoroethylcarbamoyl)-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 76590475
4-(4-ethoxy-4-oxobut-1-enyl)-3,5-difluorobenzoic acid
CID 170796683
2-ethenyl-4-(trifluoromethyl)benzoic acid
CID 154659502
ethyl 4-(2,4-difluorophenyl)but-3-enoate
CID 170795691
ethyl 5-[2,4-bis(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146008654
ethyl 4-(2,5-dimethylphenyl)but-3-enoate
CID 170795675
2-(4-amino-4-oxobut-1-enyl)-4-methylbenzoic acid
CID 170798190

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-4-oxobut-1-enyl)-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(4-ethoxy-4-oxobut-1-enyl)-4-(trifluoromethyl)benzoic acid (CID 170797045) is 2-(4-ethoxy-4-oxobut-1-enyl)-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(4-ethoxy-4-oxobut-1-enyl)-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(4-ethoxy-4-oxobut-1-enyl)-4-(trifluoromethyl)benzoic acid is CCOC(=O)CC=Cc1cc(C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-(4-ethoxy-4-oxobut-1-enyl)-4-(trifluoromethyl)benzoic acid?
The InChIKey is XXTMPMVRLQLJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O4/c1-2-21-12(18)5-3-4-9-8-10(14(15,16)17)6-7-11(9)13(19)20/h3-4,6-8H,2,5H2,1H3,(H,19,20).
What are the key properties of 2-(4-ethoxy-4-oxobut-1-enyl)-4-(trifluoromethyl)benzoic acid?
2-(4-ethoxy-4-oxobut-1-enyl)-4-(trifluoromethyl)benzoic acid has a molecular weight of 302.25 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-4-oxobut-1-enyl)-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 170797045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).