(E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid

C14H13FN2O3 — CID 66838905

IUPAC(E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C(/F)C(=O)O)ccc1-n1cnc(C)c1
InChIInChI=1S/C14H13FN2O3/c1-9-7-17(8-16-9)12-4-3-10(6-13(12)20-2)5-11(15)14(18)19/h3-8H,1-2H3,(H,18,19)/b11-5+
InChIKeyIESCJJSFFXCKCM-VZUCSPMQSA-N
MW276.27 g/mol
LogP2.58
Rot. Bonds4

About (E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid

(E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid (PubChem CID 66838905) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is (E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
PubChem CID66838905
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name(E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C(/F)C(=O)O)ccc1-n1cnc(C)c1
InChIInChI=1S/C14H13FN2O3/c1-9-7-17(8-16-9)12-4-3-10(6-13(12)20-2)5-11(15)14(18)19/h3-8H,1-2H3,(H,18,19)/b11-5+
InChIKeyIESCJJSFFXCKCM-VZUCSPMQSA-N
XLogP2.58
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 52.58
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-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid
CID 66960189
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
(2E)-5-chloro-3-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid
CID 142756510
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 142686276
N-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 66960853
fluorobenzene;(8R)-2-[(Z)-1-fluoro-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-ol
CID 143535405
7-amino-5-chloro-6-(4-fluoro-3-methoxyphenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-oxoheptanoic acid
CID 66961681
3-methoxy-4-(4-methylimidazol-1-yl)benzohydrazide;dihydrochloride
CID 66607849
(Z)-2-amino-N-ethenyl-N-[2-(4-fluorophenyl)-1-(methylamino)propan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 143760338
(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 58548909
trifluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]boranuide
CID 140582920

Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid (CID 66838905) is (E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid is COc1cc(/C=C(/F)C(=O)O)ccc1-n1cnc(C)c1.
What is the InChIKey of (E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is IESCJJSFFXCKCM-VZUCSPMQSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-9-7-17(8-16-9)12-4-3-10(6-13(12)20-2)5-11(15)14(18)19/h3-8H,1-2H3,(H,18,19)/b11-5+.
What are the key properties of (E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid?
(E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 276.27 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 66838905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).