5-(3-oxobut-1-en-2-yl)-2-(2,2,3,3,3-pentafluoropropoxy)benzoic acid

C14H11F5O4 — CID 163553110

IUPAC5-(3-oxobut-1-en-2-yl)-2-(2,2,3,3,3-pentafluoropropoxy)benzoic acid
SMILESC=C(C(C)=O)c1ccc(OCC(F)(F)C(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C14H11F5O4/c1-7(8(2)20)9-3-4-11(10(5-9)12(21)22)23-6-13(15,16)14(17,18)19/h3-5H,1,6H2,2H3,(H,21,22)
InChIKeyFKSOPPNIKVCAIP-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.56
Rot. Bonds6

About 5-(3-oxobut-1-en-2-yl)-2-(2,2,3,3,3-pentafluoropropoxy)benzoic acid

5-(3-oxobut-1-en-2-yl)-2-(2,2,3,3,3-pentafluoropropoxy)benzoic acid (PubChem CID 163553110) has the molecular formula C14H11F5O4 and a molecular weight of 338.23 g/mol. Its IUPAC name is 5-(3-oxobut-1-en-2-yl)-2-(2,2,3,3,3-pentafluoropropoxy)benzoic acid.

Molecular Properties

Compound Name5-(3-oxobut-1-en-2-yl)-2-(2,2,3,3,3-pentafluoropropoxy)benzoic acid
PubChem CID163553110
Molecular FormulaC14H11F5O4
Molecular Weight338.23 g/mol
Exact Mass338.06
IUPAC Name5-(3-oxobut-1-en-2-yl)-2-(2,2,3,3,3-pentafluoropropoxy)benzoic acid
SMILESC=C(C(C)=O)c1ccc(OCC(F)(F)C(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C14H11F5O4/c1-7(8(2)20)9-3-4-11(10(5-9)12(21)22)23-6-13(15,16)14(17,18)19/h3-5H,1,6H2,2H3,(H,21,22)
InChIKeyFKSOPPNIKVCAIP-UHFFFAOYSA-N
XLogP3.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-oxobut-1-en-2-yl)-2-(2,2,3,3,3-pentafluoropropoxy)benzoic acid?
The IUPAC name of 5-(3-oxobut-1-en-2-yl)-2-(2,2,3,3,3-pentafluoropropoxy)benzoic acid (CID 163553110) is 5-(3-oxobut-1-en-2-yl)-2-(2,2,3,3,3-pentafluoropropoxy)benzoic acid.
What is the SMILES notation for 5-(3-oxobut-1-en-2-yl)-2-(2,2,3,3,3-pentafluoropropoxy)benzoic acid?
The canonical SMILES for 5-(3-oxobut-1-en-2-yl)-2-(2,2,3,3,3-pentafluoropropoxy)benzoic acid is C=C(C(C)=O)c1ccc(OCC(F)(F)C(F)(F)F)c(C(=O)O)c1.
What is the InChIKey of 5-(3-oxobut-1-en-2-yl)-2-(2,2,3,3,3-pentafluoropropoxy)benzoic acid?
The InChIKey is FKSOPPNIKVCAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F5O4/c1-7(8(2)20)9-3-4-11(10(5-9)12(21)22)23-6-13(15,16)14(17,18)19/h3-5H,1,6H2,2H3,(H,21,22).
What are the key properties of 5-(3-oxobut-1-en-2-yl)-2-(2,2,3,3,3-pentafluoropropoxy)benzoic acid?
5-(3-oxobut-1-en-2-yl)-2-(2,2,3,3,3-pentafluoropropoxy)benzoic acid has a molecular weight of 338.23 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-oxobut-1-en-2-yl)-2-(2,2,3,3,3-pentafluoropropoxy)benzoic acid is sourced from PubChem (CID 163553110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).