ethyl (E)-3-[2-[(1R)-1-(oxiren-2-ylmethoxy)propyl]phenyl]prop-2-enoate

C17H20O4 — CID 163435412

IUPACethyl (E)-3-[2-[(1R)-1-(oxiren-2-ylmethoxy)propyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1[C@@H](CC)OCC1=CO1
InChIInChI=1S/C17H20O4/c1-3-16(21-12-14-11-20-14)15-8-6-5-7-13(15)9-10-17(18)19-4-2/h5-11,16H,3-4,12H2,1-2H3/b10-9+/t16-/m1/s1
InChIKeyAUBAENNGZXGJCR-ZNFPLGDCSA-N
MW288.34 g/mol
LogP3.60
Rot. Bonds8

About ethyl (E)-3-[2-[(1R)-1-(oxiren-2-ylmethoxy)propyl]phenyl]prop-2-enoate

ethyl (E)-3-[2-[(1R)-1-(oxiren-2-ylmethoxy)propyl]phenyl]prop-2-enoate (PubChem CID 163435412) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is ethyl (E)-3-[2-[(1R)-1-(oxiren-2-ylmethoxy)propyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[(1R)-1-(oxiren-2-ylmethoxy)propyl]phenyl]prop-2-enoate
PubChem CID163435412
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Nameethyl (E)-3-[2-[(1R)-1-(oxiren-2-ylmethoxy)propyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1[C@@H](CC)OCC1=CO1
InChIInChI=1S/C17H20O4/c1-3-16(21-12-14-11-20-14)15-8-6-5-7-13(15)9-10-17(18)19-4-2/h5-11,16H,3-4,12H2,1-2H3/b10-9+/t16-/m1/s1
InChIKeyAUBAENNGZXGJCR-ZNFPLGDCSA-N
XLogP3.60
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate
CID 58572657
ethyl (E)-3-[2-[(R)-cyclopropyl-[[(2R)-oxiran-2-yl]methoxy]methyl]phenyl]prop-2-enoate
CID 58572452
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
ethyl 3-(2-iodophenyl)prop-2-enoate
CID 74333106
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
butyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate
CID 174613313
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
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-methylselanylphenyl)prop-2-enoate
CID 134890301
ethyl (E)-3-(3-propan-2-yl-2-propylphenyl)prop-2-enoate
CID 130371473
ethyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807744

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[(1R)-1-(oxiren-2-ylmethoxy)propyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[(1R)-1-(oxiren-2-ylmethoxy)propyl]phenyl]prop-2-enoate (CID 163435412) is ethyl (E)-3-[2-[(1R)-1-(oxiren-2-ylmethoxy)propyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[(1R)-1-(oxiren-2-ylmethoxy)propyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[(1R)-1-(oxiren-2-ylmethoxy)propyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccccc1[C@@H](CC)OCC1=CO1.
What is the InChIKey of ethyl (E)-3-[2-[(1R)-1-(oxiren-2-ylmethoxy)propyl]phenyl]prop-2-enoate?
The InChIKey is AUBAENNGZXGJCR-ZNFPLGDCSA-N. The full InChI is InChI=1S/C17H20O4/c1-3-16(21-12-14-11-20-14)15-8-6-5-7-13(15)9-10-17(18)19-4-2/h5-11,16H,3-4,12H2,1-2H3/b10-9+/t16-/m1/s1.
What are the key properties of ethyl (E)-3-[2-[(1R)-1-(oxiren-2-ylmethoxy)propyl]phenyl]prop-2-enoate?
ethyl (E)-3-[2-[(1R)-1-(oxiren-2-ylmethoxy)propyl]phenyl]prop-2-enoate has a molecular weight of 288.34 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[(1R)-1-(oxiren-2-ylmethoxy)propyl]phenyl]prop-2-enoate is sourced from PubChem (CID 163435412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).