(E)-3-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid

C13H11FN2O2 — CID 94233082

IUPAC(E)-3-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cn2ccnc2)c(F)c1
InChIInChI=1S/C13H11FN2O2/c14-12-7-10(2-4-13(17)18)1-3-11(12)8-16-6-5-15-9-16/h1-7,9H,8H2,(H,17,18)/b4-2+
InChIKeyLDZUANFUOOCDKX-DUXPYHPUSA-N
MW246.24 g/mol
LogP2.17
Rot. Bonds4

About (E)-3-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid (PubChem CID 94233082) has the molecular formula C13H11FN2O2 and a molecular weight of 246.24 g/mol. Its IUPAC name is (E)-3-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
PubChem CID94233082
Molecular FormulaC13H11FN2O2
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC Name(E)-3-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cn2ccnc2)c(F)c1
InChIInChI=1S/C13H11FN2O2/c14-12-7-10(2-4-13(17)18)1-3-11(12)8-16-6-5-15-9-16/h1-7,9H,8H2,(H,17,18)/b4-2+
InChIKeyLDZUANFUOOCDKX-DUXPYHPUSA-N
XLogP2.17
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]acetic acid
CID 171617123
sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 173012997
3-(3-fluoro-4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 66960769
3-[3-fluoro-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908354
3-[3-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908251
4-[2-[4-hydroxy-3-(imidazol-1-ylmethyl)phenyl]ethenyl]-2-(imidazol-1-ylmethyl)phenol
CID 67433377
sodium;ethyl acetate;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 174699094
(E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375484
3-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
CID 76909521
(E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid
CID 82239068
(E)-3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]prop-2-enoic acid
CID 166452523
3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
CID 76987289

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid (CID 94233082) is (E)-3-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Cn2ccnc2)c(F)c1.
What is the InChIKey of (E)-3-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is LDZUANFUOOCDKX-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H11FN2O2/c14-12-7-10(2-4-13(17)18)1-3-11(12)8-16-6-5-15-9-16/h1-7,9H,8H2,(H,17,18)/b4-2+.
What are the key properties of (E)-3-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 246.24 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 94233082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).