(E)-3-[2-(1-ethoxypropan-2-yloxymethyl)-5-fluorophenyl]prop-2-enoic acid

C15H19FO4 — CID 103489623

IUPAC(E)-3-[2-(1-ethoxypropan-2-yloxymethyl)-5-fluorophenyl]prop-2-enoic acid
SMILESCCOCC(C)OCc1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C15H19FO4/c1-3-19-9-11(2)20-10-13-4-6-14(16)8-12(13)5-7-15(17)18/h4-8,11H,3,9-10H2,1-2H3,(H,17,18)/b7-5+
InChIKeySWBHLKOCWBTPIK-FNORWQNLSA-N
MW282.31 g/mol
LogP2.87
Rot. Bonds8

About (E)-3-[2-(1-ethoxypropan-2-yloxymethyl)-5-fluorophenyl]prop-2-enoic acid

(E)-3-[2-(1-ethoxypropan-2-yloxymethyl)-5-fluorophenyl]prop-2-enoic acid (PubChem CID 103489623) has the molecular formula C15H19FO4 and a molecular weight of 282.31 g/mol. Its IUPAC name is (E)-3-[2-(1-ethoxypropan-2-yloxymethyl)-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(1-ethoxypropan-2-yloxymethyl)-5-fluorophenyl]prop-2-enoic acid
PubChem CID103489623
Molecular FormulaC15H19FO4
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Name(E)-3-[2-(1-ethoxypropan-2-yloxymethyl)-5-fluorophenyl]prop-2-enoic acid
SMILESCCOCC(C)OCc1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C15H19FO4/c1-3-19-9-11(2)20-10-13-4-6-14(16)8-12(13)5-7-15(17)18/h4-8,11H,3,9-10H2,1-2H3,(H,17,18)/b7-5+
InChIKeySWBHLKOCWBTPIK-FNORWQNLSA-N
XLogP2.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.87
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-[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 102983295
(E)-3-[2-(1-ethoxypropan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 103489613
(E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 94233123
(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)-2-methoxyphenyl]prop-2-enoic acid
CID 103489617
(E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid
CID 109375600
(E)-3-[2-(cyclopropylmethoxymethyl)-5-fluorophenyl]prop-2-enoic acid
CID 94233140
(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 103489618
(E)-3-[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
CID 82782588
3-[5-fluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 76911021
(E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid
CID 66856961
(E)-3-[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]prop-2-enoic acid
CID 103489625
(E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 102983306

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(1-ethoxypropan-2-yloxymethyl)-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(1-ethoxypropan-2-yloxymethyl)-5-fluorophenyl]prop-2-enoic acid (CID 103489623) is (E)-3-[2-(1-ethoxypropan-2-yloxymethyl)-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(1-ethoxypropan-2-yloxymethyl)-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(1-ethoxypropan-2-yloxymethyl)-5-fluorophenyl]prop-2-enoic acid is CCOCC(C)OCc1ccc(F)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(1-ethoxypropan-2-yloxymethyl)-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is SWBHLKOCWBTPIK-FNORWQNLSA-N. The full InChI is InChI=1S/C15H19FO4/c1-3-19-9-11(2)20-10-13-4-6-14(16)8-12(13)5-7-15(17)18/h4-8,11H,3,9-10H2,1-2H3,(H,17,18)/b7-5+.
What are the key properties of (E)-3-[2-(1-ethoxypropan-2-yloxymethyl)-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-(1-ethoxypropan-2-yloxymethyl)-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 282.31 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(1-ethoxypropan-2-yloxymethyl)-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 103489623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).