methyl 3-acetyloxy-3-(4-bromophenyl)propanoate

C12H13BrO4 — CID 42605282

IUPACmethyl 3-acetyloxy-3-(4-bromophenyl)propanoate
SMILESCOC(=O)CC(OC(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO4/c1-8(14)17-11(7-12(15)16-2)9-3-5-10(13)6-4-9/h3-6,11H,7H2,1-2H3
InChIKeyXDWYJKDBVUJWLK-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.62
Rot. Bonds4

About methyl 3-acetyloxy-3-(4-bromophenyl)propanoate

methyl 3-acetyloxy-3-(4-bromophenyl)propanoate (PubChem CID 42605282) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is methyl 3-acetyloxy-3-(4-bromophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-3-(4-bromophenyl)propanoate
PubChem CID42605282
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Namemethyl 3-acetyloxy-3-(4-bromophenyl)propanoate
SMILESCOC(=O)CC(OC(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO4/c1-8(14)17-11(7-12(15)16-2)9-3-5-10(13)6-4-9/h3-6,11H,7H2,1-2H3
InChIKeyXDWYJKDBVUJWLK-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-3-(4-bromophenyl)propanoate?
The IUPAC name of methyl 3-acetyloxy-3-(4-bromophenyl)propanoate (CID 42605282) is methyl 3-acetyloxy-3-(4-bromophenyl)propanoate.
What is the SMILES notation for methyl 3-acetyloxy-3-(4-bromophenyl)propanoate?
The canonical SMILES for methyl 3-acetyloxy-3-(4-bromophenyl)propanoate is COC(=O)CC(OC(C)=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-acetyloxy-3-(4-bromophenyl)propanoate?
The InChIKey is XDWYJKDBVUJWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-8(14)17-11(7-12(15)16-2)9-3-5-10(13)6-4-9/h3-6,11H,7H2,1-2H3.
What are the key properties of methyl 3-acetyloxy-3-(4-bromophenyl)propanoate?
methyl 3-acetyloxy-3-(4-bromophenyl)propanoate has a molecular weight of 301.14 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-3-(4-bromophenyl)propanoate is sourced from PubChem (CID 42605282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).