(E)-4-(2,3,5,6-tetrafluorophenoxy)but-2-enoic acid

C10H6F4O3 — CID 103288802

IUPAC(E)-4-(2,3,5,6-tetrafluorophenoxy)but-2-enoic acid
SMILESO=C(O)/C=C/COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C10H6F4O3/c11-5-4-6(12)9(14)10(8(5)13)17-3-1-2-7(15)16/h1-2,4H,3H2,(H,15,16)/b2-1+
InChIKeyNDJJZYORFAWXKD-OWOJBTEDSA-N
MW250.15 g/mol
LogP2.26
Rot. Bonds4

About (E)-4-(2,3,5,6-tetrafluorophenoxy)but-2-enoic acid

(E)-4-(2,3,5,6-tetrafluorophenoxy)but-2-enoic acid (PubChem CID 103288802) has the molecular formula C10H6F4O3 and a molecular weight of 250.15 g/mol. Its IUPAC name is (E)-4-(2,3,5,6-tetrafluorophenoxy)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,3,5,6-tetrafluorophenoxy)but-2-enoic acid
PubChem CID103288802
Molecular FormulaC10H6F4O3
Molecular Weight250.15 g/mol
Exact Mass250.03
IUPAC Name(E)-4-(2,3,5,6-tetrafluorophenoxy)but-2-enoic acid
SMILESO=C(O)/C=C/COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C10H6F4O3/c11-5-4-6(12)9(14)10(8(5)13)17-3-1-2-7(15)16/h1-2,4H,3H2,(H,15,16)/b2-1+
InChIKeyNDJJZYORFAWXKD-OWOJBTEDSA-N
XLogP2.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.15
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-difluorophenoxy)but-2-enoic acid
CID 76949345
(E)-4-(4-bromo-3-fluorophenoxy)but-2-enoic acid
CID 65203874
(E)-4-(2-fluoro-4-formylphenoxy)but-2-enoic acid
CID 107685164
(E)-4-(3-fluorophenoxy)but-2-enoic acid
CID 62342887
4-(2,3,5,6-tetrafluorophenoxy)butanoic acid
CID 103288808
(E)-4-(2,3,6-trimethylphenoxy)but-2-enoic acid
CID 62342893
(E)-4-(2-chloro-4-fluorophenoxy)but-2-enoic acid
CID 62342499
2-(2,3,5,6-tetrafluorophenoxy)acetamide
CID 2544338
(E)-4-(2,6-dibromo-4-nitrophenoxy)but-2-enoic acid
CID 55065186
2-methyl-2-(methylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoic acid
CID 103290156
(E)-4-(3-ethoxyphenoxy)but-2-enoic acid
CID 62341931
3-ethoxy-2,4,5-trifluorobenzoic acid
CID 10632694

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,3,5,6-tetrafluorophenoxy)but-2-enoic acid?
The IUPAC name of (E)-4-(2,3,5,6-tetrafluorophenoxy)but-2-enoic acid (CID 103288802) is (E)-4-(2,3,5,6-tetrafluorophenoxy)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2,3,5,6-tetrafluorophenoxy)but-2-enoic acid?
The canonical SMILES for (E)-4-(2,3,5,6-tetrafluorophenoxy)but-2-enoic acid is O=C(O)/C=C/COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (E)-4-(2,3,5,6-tetrafluorophenoxy)but-2-enoic acid?
The InChIKey is NDJJZYORFAWXKD-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H6F4O3/c11-5-4-6(12)9(14)10(8(5)13)17-3-1-2-7(15)16/h1-2,4H,3H2,(H,15,16)/b2-1+.
What are the key properties of (E)-4-(2,3,5,6-tetrafluorophenoxy)but-2-enoic acid?
(E)-4-(2,3,5,6-tetrafluorophenoxy)but-2-enoic acid has a molecular weight of 250.15 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,3,5,6-tetrafluorophenoxy)but-2-enoic acid is sourced from PubChem (CID 103288802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).