ethyl (E)-3-[3-fluoro-2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate

C17H21FO4 — CID 58572625

IUPACethyl (E)-3-[3-fluoro-2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c([C@@H](C)OC[C@H]2CO2)ccc(F)c1C
InChIInChI=1S/C17H21FO4/c1-4-20-17(19)8-6-14-11(2)16(18)7-5-15(14)12(3)21-9-13-10-22-13/h5-8,12-13H,4,9-10H2,1-3H3/b8-6+/t12-,13+/m1/s1
InChIKeyRYZBUCYYMVHMBX-DZTBXEGKSA-N
MW308.35 g/mol
LogP3.19
Rot. Bonds7

About ethyl (E)-3-[3-fluoro-2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate

ethyl (E)-3-[3-fluoro-2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate (PubChem CID 58572625) has the molecular formula C17H21FO4 and a molecular weight of 308.35 g/mol. Its IUPAC name is ethyl (E)-3-[3-fluoro-2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-fluoro-2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate
PubChem CID58572625
Molecular FormulaC17H21FO4
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC Nameethyl (E)-3-[3-fluoro-2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c([C@@H](C)OC[C@H]2CO2)ccc(F)c1C
InChIInChI=1S/C17H21FO4/c1-4-20-17(19)8-6-14-11(2)16(18)7-5-15(14)12(3)21-9-13-10-22-13/h5-8,12-13H,4,9-10H2,1-3H3/b8-6+/t12-,13+/m1/s1
InChIKeyRYZBUCYYMVHMBX-DZTBXEGKSA-N
XLogP3.19
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-fluoro-2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-fluoro-2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate (CID 58572625) is ethyl (E)-3-[3-fluoro-2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-fluoro-2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-fluoro-2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1c([C@@H](C)OC[C@H]2CO2)ccc(F)c1C.
What is the InChIKey of ethyl (E)-3-[3-fluoro-2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate?
The InChIKey is RYZBUCYYMVHMBX-DZTBXEGKSA-N. The full InChI is InChI=1S/C17H21FO4/c1-4-20-17(19)8-6-14-11(2)16(18)7-5-15(14)12(3)21-9-13-10-22-13/h5-8,12-13H,4,9-10H2,1-3H3/b8-6+/t12-,13+/m1/s1.
What are the key properties of ethyl (E)-3-[3-fluoro-2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate?
ethyl (E)-3-[3-fluoro-2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate has a molecular weight of 308.35 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-fluoro-2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 58572625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).