methyl (E)-2-(acetyloxymethyl)-3-(4-bromophenyl)prop-2-enoate

C13H13BrO4 — CID 42611572

IUPACmethyl (E)-2-(acetyloxymethyl)-3-(4-bromophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(Br)cc1)COC(C)=O
InChIInChI=1S/C13H13BrO4/c1-9(15)18-8-11(13(16)17-2)7-10-3-5-12(14)6-4-10/h3-7H,8H2,1-2H3/b11-7+
InChIKeyJWPTUPNZBKFWSD-YRNVUSSQSA-N
MW313.15 g/mol
LogP2.57
Rot. Bonds4

About methyl (E)-2-(acetyloxymethyl)-3-(4-bromophenyl)prop-2-enoate

methyl (E)-2-(acetyloxymethyl)-3-(4-bromophenyl)prop-2-enoate (PubChem CID 42611572) has the molecular formula C13H13BrO4 and a molecular weight of 313.15 g/mol. Its IUPAC name is methyl (E)-2-(acetyloxymethyl)-3-(4-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(acetyloxymethyl)-3-(4-bromophenyl)prop-2-enoate
PubChem CID42611572
Molecular FormulaC13H13BrO4
Molecular Weight313.15 g/mol
Exact Mass312.00
IUPAC Namemethyl (E)-2-(acetyloxymethyl)-3-(4-bromophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(Br)cc1)COC(C)=O
InChIInChI=1S/C13H13BrO4/c1-9(15)18-8-11(13(16)17-2)7-10-3-5-12(14)6-4-10/h3-7H,8H2,1-2H3/b11-7+
InChIKeyJWPTUPNZBKFWSD-YRNVUSSQSA-N
XLogP2.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.57
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

methyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate
CID 15526246
methyl (E)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 10889836
methyl (2E)-2-[(4-bromophenyl)methylidene]-4-oxopentanoate
CID 16664755
methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate
CID 16664756
[(E)-3-(4-bromophenyl)-2-nitroprop-2-enyl] acetate
CID 121220146
ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 134918551
methyl (2E)-2-[(4-bromophenyl)methylidene]-3-oxoheptanoate
CID 19926846
methyl (Z)-2-(acetyloxymethyl)-3-(3-nitrophenyl)prop-2-enoate
CID 134918559
methyl (E)-3-(4-chlorophenyl)-2-[[(E)-3-(4-chlorophenyl)-2-methoxycarbonylprop-2-enoxy]methyl]prop-2-enoate
CID 24874490
methyl (Z)-2-[(4-bromophenyl)sulfonylmethyl]-3-(4-chlorophenyl)prop-2-enoate
CID 71567048
methyl (2E,4E)-2-(acetyloxymethyl)-5-phenylpenta-2,4-dienoate
CID 11402712
methyl (2E)-2-(acetyloxymethyl)-5-methylhexa-2,4-dienoate
CID 11321814

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(acetyloxymethyl)-3-(4-bromophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-2-(acetyloxymethyl)-3-(4-bromophenyl)prop-2-enoate (CID 42611572) is methyl (E)-2-(acetyloxymethyl)-3-(4-bromophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-(acetyloxymethyl)-3-(4-bromophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-(acetyloxymethyl)-3-(4-bromophenyl)prop-2-enoate is COC(=O)/C(=C/c1ccc(Br)cc1)COC(C)=O.
What is the InChIKey of methyl (E)-2-(acetyloxymethyl)-3-(4-bromophenyl)prop-2-enoate?
The InChIKey is JWPTUPNZBKFWSD-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H13BrO4/c1-9(15)18-8-11(13(16)17-2)7-10-3-5-12(14)6-4-10/h3-7H,8H2,1-2H3/b11-7+.
What are the key properties of methyl (E)-2-(acetyloxymethyl)-3-(4-bromophenyl)prop-2-enoate?
methyl (E)-2-(acetyloxymethyl)-3-(4-bromophenyl)prop-2-enoate has a molecular weight of 313.15 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(acetyloxymethyl)-3-(4-bromophenyl)prop-2-enoate is sourced from PubChem (CID 42611572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).