ethyl (E)-3-[5-methoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate

C17H22O5 — CID 88892449

IUPACethyl (E)-3-[5-methoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OC)ccc1[C@@H](C)OCC1CO1
InChIInChI=1S/C17H22O5/c1-4-20-17(18)8-5-13-9-14(19-3)6-7-16(13)12(2)21-10-15-11-22-15/h5-9,12,15H,4,10-11H2,1-3H3/b8-5+/t12-,15?/m1/s1
InChIKeyNRKDAAACCJECEX-FYFAATBFSA-N
MW306.36 g/mol
LogP2.75
Rot. Bonds8

About ethyl (E)-3-[5-methoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate

ethyl (E)-3-[5-methoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate (PubChem CID 88892449) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl (E)-3-[5-methoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-methoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate
PubChem CID88892449
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Nameethyl (E)-3-[5-methoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OC)ccc1[C@@H](C)OCC1CO1
InChIInChI=1S/C17H22O5/c1-4-20-17(18)8-5-13-9-14(19-3)6-7-16(13)12(2)21-10-15-11-22-15/h5-9,12,15H,4,10-11H2,1-3H3/b8-5+/t12-,15?/m1/s1
InChIKeyNRKDAAACCJECEX-FYFAATBFSA-N
XLogP2.75
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

ethyl (E)-3-[4-ethoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate
CID 89046318
ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate
CID 58572657
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 (E)-3-[3-fluoro-2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate
CID 58572625
3-[5-methyl-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoic acid
CID 173076360
ethyl 3-[2-fluoro-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate
CID 123653115
ethyl 3-[4-fluoro-5-methyl-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]prop-2-enoate
CID 123854277
ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-6-(trifluoromethyl)phenyl]prop-2-enoate
CID 58572394
ethyl (E)-3-[2-[(R)-cyclopropyl-[[(2R)-oxiran-2-yl]methoxy]methyl]phenyl]prop-2-enoate
CID 58572452
ethyl (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 12536283
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 85440976

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-methoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-methoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate (CID 88892449) is ethyl (E)-3-[5-methoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-methoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-methoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(OC)ccc1[C@@H](C)OCC1CO1.
What is the InChIKey of ethyl (E)-3-[5-methoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate?
The InChIKey is NRKDAAACCJECEX-FYFAATBFSA-N. The full InChI is InChI=1S/C17H22O5/c1-4-20-17(18)8-5-13-9-14(19-3)6-7-16(13)12(2)21-10-15-11-22-15/h5-9,12,15H,4,10-11H2,1-3H3/b8-5+/t12-,15?/m1/s1.
What are the key properties of ethyl (E)-3-[5-methoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate?
ethyl (E)-3-[5-methoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate has a molecular weight of 306.36 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-methoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 88892449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).