[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C19H17BrO4 — CID 7861231

IUPAC[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H17BrO4/c1-13(19(22)15-6-8-16(20)9-7-15)24-18(21)12-5-14-3-10-17(23-2)11-4-14/h3-13H,1-2H3/b12-5+/t13-/m0/s1
InChIKeyOIHGPTKUSJHCLK-YFTXEMMHSA-N
MW389.25 g/mol
LogP4.29
Rot. Bonds6

About [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 7861231) has the molecular formula C19H17BrO4 and a molecular weight of 389.25 g/mol. Its IUPAC name is [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID7861231
Molecular FormulaC19H17BrO4
Molecular Weight389.25 g/mol
Exact Mass388.03
IUPAC Name[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H17BrO4/c1-13(19(22)15-6-8-16(20)9-7-15)24-18(21)12-5-14-3-10-17(23-2)11-4-14/h3-13H,1-2H3/b12-5+/t13-/m0/s1
InChIKeyOIHGPTKUSJHCLK-YFTXEMMHSA-N
XLogP4.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 54.29
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

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868006
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187437
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868792
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787225
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665379
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780664
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861185
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7669013
methyl 4-[(E)-3-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 8637171
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7793984
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7860673

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 7861231) is [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is OIHGPTKUSJHCLK-YFTXEMMHSA-N. The full InChI is InChI=1S/C19H17BrO4/c1-13(19(22)15-6-8-16(20)9-7-15)24-18(21)12-5-14-3-10-17(23-2)11-4-14/h3-13H,1-2H3/b12-5+/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 389.25 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7861231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).