ethyl (E)-2-bromo-3-[3-(phenylmethoxymethyl)oxiran-2-yl]prop-2-enoate

C15H17BrO4 — CID 102030092

IUPACethyl (E)-2-bromo-3-[3-(phenylmethoxymethyl)oxiran-2-yl]prop-2-enoate
SMILESCCOC(=O)/C(Br)=C\C1OC1COCc1ccccc1
InChIInChI=1S/C15H17BrO4/c1-2-19-15(17)12(16)8-13-14(20-13)10-18-9-11-6-4-3-5-7-11/h3-8,13-14H,2,9-10H2,1H3/b12-8+
InChIKeyXXKUWFDDYVXNRN-XYOKQWHBSA-N
MW341.20 g/mol
LogP2.81
Rot. Bonds7

About ethyl (E)-2-bromo-3-[3-(phenylmethoxymethyl)oxiran-2-yl]prop-2-enoate

ethyl (E)-2-bromo-3-[3-(phenylmethoxymethyl)oxiran-2-yl]prop-2-enoate (PubChem CID 102030092) has the molecular formula C15H17BrO4 and a molecular weight of 341.20 g/mol. Its IUPAC name is ethyl (E)-2-bromo-3-[3-(phenylmethoxymethyl)oxiran-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-bromo-3-[3-(phenylmethoxymethyl)oxiran-2-yl]prop-2-enoate
PubChem CID102030092
Molecular FormulaC15H17BrO4
Molecular Weight341.20 g/mol
Exact Mass340.03
IUPAC Nameethyl (E)-2-bromo-3-[3-(phenylmethoxymethyl)oxiran-2-yl]prop-2-enoate
SMILESCCOC(=O)/C(Br)=C\C1OC1COCc1ccccc1
InChIInChI=1S/C15H17BrO4/c1-2-19-15(17)12(16)8-13-14(20-13)10-18-9-11-6-4-3-5-7-11/h3-8,13-14H,2,9-10H2,1H3/b12-8+
InChIKeyXXKUWFDDYVXNRN-XYOKQWHBSA-N
XLogP2.81
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 52.81
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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Related Compounds

ethyl 2-[[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methoxy]acetate
CID 102115642
(3R)-2-ethyl-3-(phenylmethoxymethyl)oxirane
CID 165104713
3-(phenylmethoxymethyl)oxirane-2-carboxamide
CID 10130485
(2R,3S)-2-[(E)-hex-1-enyl]-3-(phenylmethoxymethyl)oxirane
CID 10422041
methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
CID 101113540
ethyl 2-methyl-5-phenylmethoxypent-2-enoate
CID 71337058
ethyl (E)-2-methyl-5-phenylmethoxypent-2-enoate
CID 11265152
(2S,3S)-2-[(Z)-non-1-enyl]-3-(phenylmethoxymethyl)oxirane
CID 23729971
(2S,3R)-3-(2-phenylmethoxyethyl)oxirane-2-carbaldehyde
CID 131847944
ethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 166815122
cis-ethyl (1R,2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 11470338
ethyl 2-oxo-5-phenylmethoxypent-3-enoate
CID 71345997

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-bromo-3-[3-(phenylmethoxymethyl)oxiran-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-bromo-3-[3-(phenylmethoxymethyl)oxiran-2-yl]prop-2-enoate (CID 102030092) is ethyl (E)-2-bromo-3-[3-(phenylmethoxymethyl)oxiran-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-bromo-3-[3-(phenylmethoxymethyl)oxiran-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-bromo-3-[3-(phenylmethoxymethyl)oxiran-2-yl]prop-2-enoate is CCOC(=O)/C(Br)=C\C1OC1COCc1ccccc1.
What is the InChIKey of ethyl (E)-2-bromo-3-[3-(phenylmethoxymethyl)oxiran-2-yl]prop-2-enoate?
The InChIKey is XXKUWFDDYVXNRN-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H17BrO4/c1-2-19-15(17)12(16)8-13-14(20-13)10-18-9-11-6-4-3-5-7-11/h3-8,13-14H,2,9-10H2,1H3/b12-8+.
What are the key properties of ethyl (E)-2-bromo-3-[3-(phenylmethoxymethyl)oxiran-2-yl]prop-2-enoate?
ethyl (E)-2-bromo-3-[3-(phenylmethoxymethyl)oxiran-2-yl]prop-2-enoate has a molecular weight of 341.20 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-bromo-3-[3-(phenylmethoxymethyl)oxiran-2-yl]prop-2-enoate is sourced from PubChem (CID 102030092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).