(E)-4-(3-fluorophenoxy)but-2-enoic acid

C10H9FO3 — CID 62342887

IUPAC(E)-4-(3-fluorophenoxy)but-2-enoic acid
SMILESO=C(O)/C=C/COc1cccc(F)c1
InChIInChI=1S/C10H9FO3/c11-8-3-1-4-9(7-8)14-6-2-5-10(12)13/h1-5,7H,6H2,(H,12,13)/b5-2+
InChIKeyGNBATCZTLZFJQT-GORDUTHDSA-N
MW196.18 g/mol
LogP1.85
Rot. Bonds4

About (E)-4-(3-fluorophenoxy)but-2-enoic acid

(E)-4-(3-fluorophenoxy)but-2-enoic acid (PubChem CID 62342887) has the molecular formula C10H9FO3 and a molecular weight of 196.18 g/mol. Its IUPAC name is (E)-4-(3-fluorophenoxy)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-fluorophenoxy)but-2-enoic acid
PubChem CID62342887
Molecular FormulaC10H9FO3
Molecular Weight196.18 g/mol
Exact Mass196.05
IUPAC Name(E)-4-(3-fluorophenoxy)but-2-enoic acid
SMILESO=C(O)/C=C/COc1cccc(F)c1
InChIInChI=1S/C10H9FO3/c11-8-3-1-4-9(7-8)14-6-2-5-10(12)13/h1-5,7H,6H2,(H,12,13)/b5-2+
InChIKeyGNBATCZTLZFJQT-GORDUTHDSA-N
XLogP1.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(3-ethoxyphenoxy)but-2-enoic acid
CID 62341931
4-(3-cyanophenoxy)but-2-enoic acid
CID 76940598
4-(3-fluorophenoxy)-N-methylbut-2-en-1-amine
CID 171158074
(E)-4-(2-chloro-4-fluorophenoxy)but-2-enoic acid
CID 62342499
1,3-difluorobenzene;hex-2-enoic acid
CID 159871894
N-benzyl-2-(3-fluorophenoxy)-N-methylacetamide
CID 110755450
(E)-3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 29018393
(E)-3-[3-[(E)-3-chloroprop-2-enoxy]phenyl]prop-2-enoic acid
CID 29018429
(E)-4-(2,3-dihydro-1H-inden-5-yloxy)but-2-enoic acid
CID 62344099
(E)-4-(2,3,5,6-tetrafluorophenoxy)but-2-enoic acid
CID 103288802
4-dibenzofuran-2-yloxybut-2-enoic acid
CID 76940836

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-fluorophenoxy)but-2-enoic acid?
The IUPAC name of (E)-4-(3-fluorophenoxy)but-2-enoic acid (CID 62342887) is (E)-4-(3-fluorophenoxy)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3-fluorophenoxy)but-2-enoic acid?
The canonical SMILES for (E)-4-(3-fluorophenoxy)but-2-enoic acid is O=C(O)/C=C/COc1cccc(F)c1.
What is the InChIKey of (E)-4-(3-fluorophenoxy)but-2-enoic acid?
The InChIKey is GNBATCZTLZFJQT-GORDUTHDSA-N. The full InChI is InChI=1S/C10H9FO3/c11-8-3-1-4-9(7-8)14-6-2-5-10(12)13/h1-5,7H,6H2,(H,12,13)/b5-2+.
What are the key properties of (E)-4-(3-fluorophenoxy)but-2-enoic acid?
(E)-4-(3-fluorophenoxy)but-2-enoic acid has a molecular weight of 196.18 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-fluorophenoxy)but-2-enoic acid is sourced from PubChem (CID 62342887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).