(E)-3-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid

C14H11FN2O3 — CID 115956976

IUPAC(E)-3-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(F)c1OCc1ncccn1
InChIInChI=1S/C14H11FN2O3/c15-11-4-1-3-10(5-6-13(18)19)14(11)20-9-12-16-7-2-8-17-12/h1-8H,9H2,(H,18,19)/b6-5+
InChIKeyHHXASLSYNPDTTL-AATRIKPKSA-N
MW274.25 g/mol
LogP2.29
Rot. Bonds5

About (E)-3-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 115956976) has the molecular formula C14H11FN2O3 and a molecular weight of 274.25 g/mol. Its IUPAC name is (E)-3-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID115956976
Molecular FormulaC14H11FN2O3
Molecular Weight274.25 g/mol
Exact Mass274.08
IUPAC Name(E)-3-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(F)c1OCc1ncccn1
InChIInChI=1S/C14H11FN2O3/c15-11-4-1-3-10(5-6-13(18)19)14(11)20-9-12-16-7-2-8-17-12/h1-8H,9H2,(H,18,19)/b6-5+
InChIKeyHHXASLSYNPDTTL-AATRIKPKSA-N
XLogP2.29
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-fluoro-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 115956988
(E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 115956926
(E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956966
(E)-3-[3-fluoro-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 112614242
(E)-3-[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956994
(E)-3-[3-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 107044193
(E)-3-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 107699661
(E)-3-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956938
(E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 112614281
(E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 112614264
(E)-3-[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 112614308
(E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid
CID 112614254

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid (CID 115956976) is (E)-3-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(F)c1OCc1ncccn1.
What is the InChIKey of (E)-3-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is HHXASLSYNPDTTL-AATRIKPKSA-N. The full InChI is InChI=1S/C14H11FN2O3/c15-11-4-1-3-10(5-6-13(18)19)14(11)20-9-12-16-7-2-8-17-12/h1-8H,9H2,(H,18,19)/b6-5+.
What are the key properties of (E)-3-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 274.25 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 115956976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).