ethyl 2-[acetyloxy-(2-bromophenyl)methyl]prop-2-enoate

C14H15BrO4 — CID 23649686

IUPACethyl 2-[acetyloxy-(2-bromophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(OC(C)=O)c1ccccc1Br
InChIInChI=1S/C14H15BrO4/c1-4-18-14(17)9(2)13(19-10(3)16)11-7-5-6-8-12(11)15/h5-8,13H,2,4H2,1,3H3
InChIKeyOODWKYVMQVYQSL-UHFFFAOYSA-N
MW327.17 g/mol
LogP3.17
Rot. Bonds5

About ethyl 2-[acetyloxy-(2-bromophenyl)methyl]prop-2-enoate

ethyl 2-[acetyloxy-(2-bromophenyl)methyl]prop-2-enoate (PubChem CID 23649686) has the molecular formula C14H15BrO4 and a molecular weight of 327.17 g/mol. Its IUPAC name is ethyl 2-[acetyloxy-(2-bromophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[acetyloxy-(2-bromophenyl)methyl]prop-2-enoate
PubChem CID23649686
Molecular FormulaC14H15BrO4
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Nameethyl 2-[acetyloxy-(2-bromophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(OC(C)=O)c1ccccc1Br
InChIInChI=1S/C14H15BrO4/c1-4-18-14(17)9(2)13(19-10(3)16)11-7-5-6-8-12(11)15/h5-8,13H,2,4H2,1,3H3
InChIKeyOODWKYVMQVYQSL-UHFFFAOYSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 53.17
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 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 43186313
ethyl 2-[acetyloxy-(3-methylphenyl)methyl]prop-2-enoate
CID 102172343
[(1S)-1-(2-bromophenyl)ethyl] acetate
CID 130609094
ethyl 3-acetyloxy-2-methylidene-5-phenylpentanoate
CID 102149568
ethyl 2-methylidene-3-phenylbutanoate
CID 10081635
ethyl 3-(2-bromophenyl)butanoate
CID 21217383
1-(2-bromophenyl)ethyl 2-methylprop-2-enoate
CID 140663803
ethyl 2-[acetyloxy-(3-chloro-4-methoxyphenyl)methyl]prop-2-enoate
CID 131974450
potassium;2,3-bis(2-bromophenyl)butanedioic acid;diethyl 2,3-bis(2-bromophenyl)butanedioate;hydroxide
CID 159333671
ethyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate
CID 11127932
1-(2-bromophenyl)-1-propoxypropan-2-one
CID 83225965
ethyl 2-[acetyloxy(5H-1,3-thiazol-5-id-2-yl)methyl]prop-2-enoate;rhenium
CID 154681884

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[acetyloxy-(2-bromophenyl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[acetyloxy-(2-bromophenyl)methyl]prop-2-enoate (CID 23649686) is ethyl 2-[acetyloxy-(2-bromophenyl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[acetyloxy-(2-bromophenyl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[acetyloxy-(2-bromophenyl)methyl]prop-2-enoate is C=C(C(=O)OCC)C(OC(C)=O)c1ccccc1Br.
What is the InChIKey of ethyl 2-[acetyloxy-(2-bromophenyl)methyl]prop-2-enoate?
The InChIKey is OODWKYVMQVYQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO4/c1-4-18-14(17)9(2)13(19-10(3)16)11-7-5-6-8-12(11)15/h5-8,13H,2,4H2,1,3H3.
What are the key properties of ethyl 2-[acetyloxy-(2-bromophenyl)methyl]prop-2-enoate?
ethyl 2-[acetyloxy-(2-bromophenyl)methyl]prop-2-enoate has a molecular weight of 327.17 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[acetyloxy-(2-bromophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 23649686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).