ethyl (Z)-3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]but-2-enoate

C15H19FO4 — CID 66894425

IUPACethyl (Z)-3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]but-2-enoate
SMILESCCOC(=O)/C=C(/C)Oc1cccc(CC(C)O)c1F
InChIInChI=1S/C15H19FO4/c1-4-19-14(18)9-11(3)20-13-7-5-6-12(15(13)16)8-10(2)17/h5-7,9-10,17H,4,8H2,1-3H3/b11-9-
InChIKeyJDNJIRNZDDVJIF-LUAWRHEFSA-N
MW282.31 g/mol
LogP2.59
Rot. Bonds6

About ethyl (Z)-3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]but-2-enoate

ethyl (Z)-3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]but-2-enoate (PubChem CID 66894425) has the molecular formula C15H19FO4 and a molecular weight of 282.31 g/mol. Its IUPAC name is ethyl (Z)-3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]but-2-enoate
PubChem CID66894425
Molecular FormulaC15H19FO4
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Nameethyl (Z)-3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]but-2-enoate
SMILESCCOC(=O)/C=C(/C)Oc1cccc(CC(C)O)c1F
InChIInChI=1S/C15H19FO4/c1-4-19-14(18)9-11(3)20-13-7-5-6-12(15(13)16)8-10(2)17/h5-7,9-10,17H,4,8H2,1-3H3/b11-9-
InChIKeyJDNJIRNZDDVJIF-LUAWRHEFSA-N
XLogP2.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]but-2-enoate?
The IUPAC name of ethyl (Z)-3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]but-2-enoate (CID 66894425) is ethyl (Z)-3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]but-2-enoate?
The canonical SMILES for ethyl (Z)-3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]but-2-enoate is CCOC(=O)/C=C(/C)Oc1cccc(CC(C)O)c1F.
What is the InChIKey of ethyl (Z)-3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]but-2-enoate?
The InChIKey is JDNJIRNZDDVJIF-LUAWRHEFSA-N. The full InChI is InChI=1S/C15H19FO4/c1-4-19-14(18)9-11(3)20-13-7-5-6-12(15(13)16)8-10(2)17/h5-7,9-10,17H,4,8H2,1-3H3/b11-9-.
What are the key properties of ethyl (Z)-3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]but-2-enoate?
ethyl (Z)-3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]but-2-enoate has a molecular weight of 282.31 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]but-2-enoate is sourced from PubChem (CID 66894425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).