4-(4-ethoxy-4-oxobut-1-enyl)-3,5-difluorobenzoic acid

C13H12F2O4 — CID 170796683

IUPAC4-(4-ethoxy-4-oxobut-1-enyl)-3,5-difluorobenzoic acid
SMILESCCOC(=O)CC=Cc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C13H12F2O4/c1-2-19-12(16)5-3-4-9-10(14)6-8(13(17)18)7-11(9)15/h3-4,6-7H,2,5H2,1H3,(H,17,18)
InChIKeyHKHDMDHIXQFZIG-UHFFFAOYSA-N
MW270.23 g/mol
LogP2.63
Rot. Bonds5

About 4-(4-ethoxy-4-oxobut-1-enyl)-3,5-difluorobenzoic acid

4-(4-ethoxy-4-oxobut-1-enyl)-3,5-difluorobenzoic acid (PubChem CID 170796683) has the molecular formula C13H12F2O4 and a molecular weight of 270.23 g/mol. Its IUPAC name is 4-(4-ethoxy-4-oxobut-1-enyl)-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(4-ethoxy-4-oxobut-1-enyl)-3,5-difluorobenzoic acid
PubChem CID170796683
Molecular FormulaC13H12F2O4
Molecular Weight270.23 g/mol
Exact Mass270.07
IUPAC Name4-(4-ethoxy-4-oxobut-1-enyl)-3,5-difluorobenzoic acid
SMILESCCOC(=O)CC=Cc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C13H12F2O4/c1-2-19-12(16)5-3-4-9-10(14)6-8(13(17)18)7-11(9)15/h3-4,6-7H,2,5H2,1H3,(H,17,18)
InChIKeyHKHDMDHIXQFZIG-UHFFFAOYSA-N
XLogP2.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(6-amino-2,3-difluorophenyl)but-3-enoate
CID 170796183
ethyl 4-(4-amino-2,6-dimethylphenyl)but-3-enoate
CID 170796171
ethyl 4-(2,4-difluorophenyl)but-3-enoate
CID 170795691
ethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate
CID 170795936
ethyl 4-(4-methoxy-2,6-dimethylphenyl)but-3-enoate
CID 170796451
6-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid
CID 170796204
6-chloro-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid
CID 170796539
2-(4-ethoxy-4-oxobut-1-enyl)-4-(trifluoromethyl)benzoic acid
CID 170797045
2-(4-ethoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170797046
ethyl 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enoate
CID 170796626
ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate
CID 170796048
ethyl 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enoate
CID 170796694

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-4-oxobut-1-enyl)-3,5-difluorobenzoic acid?
The IUPAC name of 4-(4-ethoxy-4-oxobut-1-enyl)-3,5-difluorobenzoic acid (CID 170796683) is 4-(4-ethoxy-4-oxobut-1-enyl)-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-(4-ethoxy-4-oxobut-1-enyl)-3,5-difluorobenzoic acid?
The canonical SMILES for 4-(4-ethoxy-4-oxobut-1-enyl)-3,5-difluorobenzoic acid is CCOC(=O)CC=Cc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 4-(4-ethoxy-4-oxobut-1-enyl)-3,5-difluorobenzoic acid?
The InChIKey is HKHDMDHIXQFZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2O4/c1-2-19-12(16)5-3-4-9-10(14)6-8(13(17)18)7-11(9)15/h3-4,6-7H,2,5H2,1H3,(H,17,18).
What are the key properties of 4-(4-ethoxy-4-oxobut-1-enyl)-3,5-difluorobenzoic acid?
4-(4-ethoxy-4-oxobut-1-enyl)-3,5-difluorobenzoic acid has a molecular weight of 270.23 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-4-oxobut-1-enyl)-3,5-difluorobenzoic acid is sourced from PubChem (CID 170796683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).