(E)-3-[2-fluoro-5-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-enoic acid

C15H19FO3 — CID 109375583

IUPAC(E)-3-[2-fluoro-5-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-enoic acid
SMILESCCC(C)(C)OCc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C15H19FO3/c1-4-15(2,3)19-10-11-5-7-13(16)12(9-11)6-8-14(17)18/h5-9H,4,10H2,1-3H3,(H,17,18)/b8-6+
InChIKeyCGRWDPQWFHQQFH-SOFGYWHQSA-N
MW266.31 g/mol
LogP3.63
Rot. Bonds6

About (E)-3-[2-fluoro-5-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-enoic acid

(E)-3-[2-fluoro-5-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-enoic acid (PubChem CID 109375583) has the molecular formula C15H19FO3 and a molecular weight of 266.31 g/mol. Its IUPAC name is (E)-3-[2-fluoro-5-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-fluoro-5-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-enoic acid
PubChem CID109375583
Molecular FormulaC15H19FO3
Molecular Weight266.31 g/mol
Exact Mass266.13
IUPAC Name(E)-3-[2-fluoro-5-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-enoic acid
SMILESCCC(C)(C)OCc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C15H19FO3/c1-4-15(2,3)19-10-11-5-7-13(16)12(9-11)6-8-14(17)18/h5-9H,4,10H2,1-3H3,(H,17,18)/b8-6+
InChIKeyCGRWDPQWFHQQFH-SOFGYWHQSA-N
XLogP3.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-fluoro-5-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 94233124
(E)-3-[5-(2-cyclopropylethoxymethyl)-2-fluorophenyl]prop-2-enoic acid
CID 106203860
3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid
CID 54974830
(E)-3-[5-[[ethyl(propyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid
CID 109375424
3-[5-(cyclohexylmethoxymethyl)-2-fluorophenyl]prop-2-enoic acid
CID 76942593
3-[2-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908263
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
methyl (E)-3-(5-ethyl-2-fluorophenyl)prop-2-enoate
CID 89360118
(E)-3-[2-fluoro-5-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 94233243
(E)-3-[2-fluoro-5-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 94233075
(E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 109375403
(E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid
CID 104781376

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-5-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-fluoro-5-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-enoic acid (CID 109375583) is (E)-3-[2-fluoro-5-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-fluoro-5-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-fluoro-5-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-enoic acid is CCC(C)(C)OCc1ccc(F)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[2-fluoro-5-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-enoic acid?
The InChIKey is CGRWDPQWFHQQFH-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H19FO3/c1-4-15(2,3)19-10-11-5-7-13(16)12(9-11)6-8-14(17)18/h5-9H,4,10H2,1-3H3,(H,17,18)/b8-6+.
What are the key properties of (E)-3-[2-fluoro-5-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-enoic acid?
(E)-3-[2-fluoro-5-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-enoic acid has a molecular weight of 266.31 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-5-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).