ethyl (E)-5-[4-ethoxy-2-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]pent-4-enoate

C20H28O5 — CID 163997650

IUPACethyl (E)-5-[4-ethoxy-2-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]pent-4-enoate
SMILESCCOC(=O)CC/C=C/c1ccc(OCC)cc1C(C)OC[C@H]1CO1
InChIInChI=1S/C20H28O5/c1-4-22-17-11-10-16(8-6-7-9-20(21)23-5-2)19(12-17)15(3)24-13-18-14-25-18/h6,8,10-12,15,18H,4-5,7,9,13-14H2,1-3H3/b8-6+/t15?,18-/m0/s1
InChIKeyUGCYHVPLNBENKJ-VOZRNTNQSA-N
MW348.44 g/mol
LogP3.92
Rot. Bonds11

About ethyl (E)-5-[4-ethoxy-2-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]pent-4-enoate

ethyl (E)-5-[4-ethoxy-2-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]pent-4-enoate (PubChem CID 163997650) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is ethyl (E)-5-[4-ethoxy-2-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl (E)-5-[4-ethoxy-2-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]pent-4-enoate
PubChem CID163997650
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Nameethyl (E)-5-[4-ethoxy-2-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]pent-4-enoate
SMILESCCOC(=O)CC/C=C/c1ccc(OCC)cc1C(C)OC[C@H]1CO1
InChIInChI=1S/C20H28O5/c1-4-22-17-11-10-16(8-6-7-9-20(21)23-5-2)19(12-17)15(3)24-13-18-14-25-18/h6,8,10-12,15,18H,4-5,7,9,13-14H2,1-3H3/b8-6+/t15?,18-/m0/s1
InChIKeyUGCYHVPLNBENKJ-VOZRNTNQSA-N
XLogP3.92
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-ethoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate
CID 89046318
ethyl (E)-3-[5-methoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate
CID 88892449
ethyl 5-[4-ethoxy-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pent-4-enoate
CID 123944960
ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate
CID 58572657
ethyl 3-[5-chloro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]propanoate
CID 58572374
ethyl (E)-5-(2,3-dihydroxy-4-methylphenyl)pent-4-enoate
CID 176649613
ethyl (E)-5-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-propan-2-yloxyphenyl]pent-4-enoate
CID 58572431
3-[5-methyl-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoic acid
CID 173076360
ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 87393641
ethyl (E)-3-[2-methyl-6-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate
CID 88572658
ethyl 3-[2-fluoro-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate
CID 123653115
ethyl (E)-3-[3-fluoro-2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate
CID 58572625

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-[4-ethoxy-2-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]pent-4-enoate?
The IUPAC name of ethyl (E)-5-[4-ethoxy-2-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]pent-4-enoate (CID 163997650) is ethyl (E)-5-[4-ethoxy-2-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]pent-4-enoate.
What is the SMILES notation for ethyl (E)-5-[4-ethoxy-2-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]pent-4-enoate?
The canonical SMILES for ethyl (E)-5-[4-ethoxy-2-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]pent-4-enoate is CCOC(=O)CC/C=C/c1ccc(OCC)cc1C(C)OC[C@H]1CO1.
What is the InChIKey of ethyl (E)-5-[4-ethoxy-2-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]pent-4-enoate?
The InChIKey is UGCYHVPLNBENKJ-VOZRNTNQSA-N. The full InChI is InChI=1S/C20H28O5/c1-4-22-17-11-10-16(8-6-7-9-20(21)23-5-2)19(12-17)15(3)24-13-18-14-25-18/h6,8,10-12,15,18H,4-5,7,9,13-14H2,1-3H3/b8-6+/t15?,18-/m0/s1.
What are the key properties of ethyl (E)-5-[4-ethoxy-2-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]pent-4-enoate?
ethyl (E)-5-[4-ethoxy-2-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]pent-4-enoate has a molecular weight of 348.44 g/mol, XLogP of 3.92, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-[4-ethoxy-2-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]pent-4-enoate is sourced from PubChem (CID 163997650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).