3-[3-fluoro-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid

C16H17FN2O2 — CID 76908354

IUPAC3-[3-fluoro-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCC(C)c1nccn1Cc1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C16H17FN2O2/c1-11(2)16-18-7-8-19(16)10-13-5-3-12(9-14(13)17)4-6-15(20)21/h3-9,11H,10H2,1-2H3,(H,20,21)
InChIKeyFHQIOKWLMXGYQP-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.29
Rot. Bonds5

About 3-[3-fluoro-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid

3-[3-fluoro-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 76908354) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-[3-fluoro-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID76908354
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name3-[3-fluoro-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCC(C)c1nccn1Cc1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C16H17FN2O2/c1-11(2)16-18-7-8-19(16)10-13-5-3-12(9-14(13)17)4-6-15(20)21/h3-9,11H,10H2,1-2H3,(H,20,21)
InChIKeyFHQIOKWLMXGYQP-UHFFFAOYSA-N
XLogP3.29
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.29
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

(E)-3-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 94233082
2-[2-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetic acid
CID 113314417
3-[3-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908251
3-[3-fluoro-4-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974637
(E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid
CID 82239068
3-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
CID 76909521
(E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid
CID 109375600
3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
CID 76987289
(E)-3-[3-fluoro-4-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375318
(E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375484
3-[4-[(2,3-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
CID 76936253
3-[3-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77052046

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-fluoro-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid (CID 76908354) is 3-[3-fluoro-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-fluoro-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid is CC(C)c1nccn1Cc1ccc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-[3-fluoro-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is FHQIOKWLMXGYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-11(2)16-18-7-8-19(16)10-13-5-3-12(9-14(13)17)4-6-15(20)21/h3-9,11H,10H2,1-2H3,(H,20,21).
What are the key properties of 3-[3-fluoro-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[3-fluoro-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 288.32 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).