3-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]carbonylbut-3-enoic acid

C12H7F5O4 — CID 174301429

IUPAC3-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]carbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC(F)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C12H7F5O4/c1-4(2-7(18)19)12(20)21-11(17)5-3-6(13)9(15)10(16)8(5)14/h3,11H,1-2H2,(H,18,19)
InChIKeyDZESPRAVFKMXBS-UHFFFAOYSA-N
MW310.17 g/mol
LogP2.79
Rot. Bonds5

About 3-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]carbonylbut-3-enoic acid

3-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]carbonylbut-3-enoic acid (PubChem CID 174301429) has the molecular formula C12H7F5O4 and a molecular weight of 310.17 g/mol. Its IUPAC name is 3-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]carbonylbut-3-enoic acid.

Molecular Properties

Compound Name3-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]carbonylbut-3-enoic acid
PubChem CID174301429
Molecular FormulaC12H7F5O4
Molecular Weight310.17 g/mol
Exact Mass310.03
IUPAC Name3-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]carbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC(F)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C12H7F5O4/c1-4(2-7(18)19)12(20)21-11(17)5-3-6(13)9(15)10(16)8(5)14/h3,11H,1-2H2,(H,18,19)
InChIKeyDZESPRAVFKMXBS-UHFFFAOYSA-N
XLogP2.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]carbonylbut-3-enoic acid?
The IUPAC name of 3-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]carbonylbut-3-enoic acid (CID 174301429) is 3-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]carbonylbut-3-enoic acid.
What is the SMILES notation for 3-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]carbonylbut-3-enoic acid?
The canonical SMILES for 3-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]carbonylbut-3-enoic acid is C=C(CC(=O)O)C(=O)OC(F)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of 3-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]carbonylbut-3-enoic acid?
The InChIKey is DZESPRAVFKMXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F5O4/c1-4(2-7(18)19)12(20)21-11(17)5-3-6(13)9(15)10(16)8(5)14/h3,11H,1-2H2,(H,18,19).
What are the key properties of 3-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]carbonylbut-3-enoic acid?
3-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]carbonylbut-3-enoic acid has a molecular weight of 310.17 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]carbonylbut-3-enoic acid is sourced from PubChem (CID 174301429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).