3-(4-methoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid

C13H11F3O4 — CID 170501796

IUPAC3-(4-methoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid
SMILESCOC(=O)CC=Cc1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3O4/c1-20-11(17)4-2-3-8-5-9(12(18)19)7-10(6-8)13(14,15)16/h2-3,5-7H,4H2,1H3,(H,18,19)
InChIKeyVRJRJWABPLDOBI-UHFFFAOYSA-N
MW288.22 g/mol
LogP2.98
Rot. Bonds4

About 3-(4-methoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid

3-(4-methoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid (PubChem CID 170501796) has the molecular formula C13H11F3O4 and a molecular weight of 288.22 g/mol. Its IUPAC name is 3-(4-methoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-(4-methoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid
PubChem CID170501796
Molecular FormulaC13H11F3O4
Molecular Weight288.22 g/mol
Exact Mass288.06
IUPAC Name3-(4-methoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid
SMILESCOC(=O)CC=Cc1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3O4/c1-20-11(17)4-2-3-8-5-9(12(18)19)7-10(6-8)13(14,15)16/h2-3,5-7H,4H2,1H3,(H,18,19)
InChIKeyVRJRJWABPLDOBI-UHFFFAOYSA-N
XLogP2.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 169466368
3-(4-chlorobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170500039
ethyl 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enoate
CID 170796694
methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enoate
CID 170501385
methyl 4-(3-fluoro-5-methylphenyl)but-3-enoate
CID 170500418
methyl 4-(3-fluoro-5-hydroxyphenyl)but-3-enoate
CID 170500473
methyl 4-(3,4,5-trichlorophenyl)but-3-enoate
CID 170500693
4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enoic acid
CID 170484042
N-[3-[3-hydroxy-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169466014
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
methyl 4-phenylbut-3-enoate;molecular nitrogen
CID 175524038
tert-butyl 3-(4-methoxy-4-oxobut-1-enyl)benzoate
CID 170501800

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-(4-methoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid (CID 170501796) is 3-(4-methoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-(4-methoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-(4-methoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid is COC(=O)CC=Cc1cc(C(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(4-methoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid?
The InChIKey is VRJRJWABPLDOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O4/c1-20-11(17)4-2-3-8-5-9(12(18)19)7-10(6-8)13(14,15)16/h2-3,5-7H,4H2,1H3,(H,18,19).
What are the key properties of 3-(4-methoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid?
3-(4-methoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid has a molecular weight of 288.22 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 170501796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).