(E)-3-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid

C14H11FN2O3 — CID 107699661

IUPAC(E)-3-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1OCc1ncccn1
InChIInChI=1S/C14H11FN2O3/c15-11-3-4-12(10(8-11)2-5-14(18)19)20-9-13-16-6-1-7-17-13/h1-8H,9H2,(H,18,19)/b5-2+
InChIKeyRIGCTFUMUUKNHT-GORDUTHDSA-N
MW274.25 g/mol
LogP2.29
Rot. Bonds5

About (E)-3-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid

(E)-3-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 107699661) has the molecular formula C14H11FN2O3 and a molecular weight of 274.25 g/mol. Its IUPAC name is (E)-3-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID107699661
Molecular FormulaC14H11FN2O3
Molecular Weight274.25 g/mol
Exact Mass274.08
IUPAC Name(E)-3-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1OCc1ncccn1
InChIInChI=1S/C14H11FN2O3/c15-11-3-4-12(10(8-11)2-5-14(18)19)20-9-13-16-6-1-7-17-13/h1-8H,9H2,(H,18,19)/b5-2+
InChIKeyRIGCTFUMUUKNHT-GORDUTHDSA-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

3-[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 76954491
3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 5116496
(E)-3-[5-fluoro-2-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 107699473
(E)-3-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 115956976
(E)-3-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 107699544
(E)-3-[5-chloro-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 16769761
(E)-3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]prop-2-enoic acid
CID 107699612
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011444
3-[2-[(E)-2-carboxyethenyl]-4-fluorophenoxy]-2,2-dimethylpropanoic acid
CID 107699666
3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 53405811
(E)-3-[2-(4-cyanobutoxy)-5-fluorophenyl]prop-2-enoic acid
CID 107699604
(E)-3-[2-[4-(dimethylamino)-4-oxobutoxy]-5-fluorophenyl]prop-2-enoic acid
CID 107699638

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid (CID 107699661) is (E)-3-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(F)ccc1OCc1ncccn1.
What is the InChIKey of (E)-3-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is RIGCTFUMUUKNHT-GORDUTHDSA-N. The full InChI is InChI=1S/C14H11FN2O3/c15-11-3-4-12(10(8-11)2-5-14(18)19)20-9-13-16-6-1-7-17-13/h1-8H,9H2,(H,18,19)/b5-2+.
What are the key properties of (E)-3-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid?
(E)-3-[5-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-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 107699661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).