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

C15H19FO3 — CID 102983295

IUPAC(E)-3-[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
SMILESCCCC(C)OCc1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C15H19FO3/c1-3-4-11(2)19-10-13-5-7-14(16)9-12(13)6-8-15(17)18/h5-9,11H,3-4,10H2,1-2H3,(H,17,18)/b8-6+
InChIKeyYHAWOAWXUNFVJM-SOFGYWHQSA-N
MW266.31 g/mol
LogP3.63
Rot. Bonds7

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

(E)-3-[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid (PubChem CID 102983295) has the molecular formula C15H19FO3 and a molecular weight of 266.31 g/mol. Its IUPAC name is (E)-3-[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
PubChem CID102983295
Molecular FormulaC15H19FO3
Molecular Weight266.31 g/mol
Exact Mass266.13
IUPAC Name(E)-3-[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
SMILESCCCC(C)OCc1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C15H19FO3/c1-3-4-11(2)19-10-13-5-7-14(16)9-12(13)6-8-15(17)18/h5-9,11H,3-4,10H2,1-2H3,(H,17,18)/b8-6+
InChIKeyYHAWOAWXUNFVJM-SOFGYWHQSA-N
XLogP3.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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-(1-ethoxypropan-2-yloxymethyl)-5-fluorophenyl]prop-2-enoic acid
CID 103489623
(E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 102983306
(E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 94233123
(E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid
CID 109375600
[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]methanamine
CID 102980854
(E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid
CID 66856961
(E)-3-[2-(cyclopropylmethoxymethyl)-5-fluorophenyl]prop-2-enoic acid
CID 94233140
(E)-3-[2-(1-ethoxypropan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 103489613
3-[5-fluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 76911021
(E)-3-[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
CID 82782588
(E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-fluorophenyl]prop-2-enoic acid
CID 107699649
3-[2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 76911897

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid (CID 102983295) is (E)-3-[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid is CCCC(C)OCc1ccc(F)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid?
The InChIKey is YHAWOAWXUNFVJM-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H19FO3/c1-3-4-11(2)19-10-13-5-7-14(16)9-12(13)6-8-15(17)18/h5-9,11H,3-4,10H2,1-2H3,(H,17,18)/b8-6+.
What are the key properties of (E)-3-[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid?
(E)-3-[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid has a molecular weight of 266.31 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 102983295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).