[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(3-bromophenyl)prop-2-enoate

C20H18BrNO4 — CID 7808429

IUPAC[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)/C=C/c2cccc(Br)c2)cc1
InChIInChI=1S/C20H18BrNO4/c1-2-19(24)22-17-9-7-15(8-10-17)18(23)13-26-20(25)11-6-14-4-3-5-16(21)12-14/h3-12H,2,13H2,1H3,(H,22,24)/b11-6+
InChIKeyHAYXLPPFHCPLHV-IZZDOVSWSA-N
MW416.27 g/mol
LogP4.24
Rot. Bonds7

About [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(3-bromophenyl)prop-2-enoate

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 7808429) has the molecular formula C20H18BrNO4 and a molecular weight of 416.27 g/mol. Its IUPAC name is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID7808429
Molecular FormulaC20H18BrNO4
Molecular Weight416.27 g/mol
Exact Mass415.04
IUPAC Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)/C=C/c2cccc(Br)c2)cc1
InChIInChI=1S/C20H18BrNO4/c1-2-19(24)22-17-9-7-15(8-10-17)18(23)13-26-20(25)11-6-14-4-3-5-16(21)12-14/h3-12H,2,13H2,1H3,(H,22,24)/b11-6+
InChIKeyHAYXLPPFHCPLHV-IZZDOVSWSA-N
XLogP4.24
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808472
[2-(4-methoxyanilino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
CID 3527896
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2082816
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852571
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2548942
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663116
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663121
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 40580455
[2-(2-chlorophenyl)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
CID 4037286
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7628370
[2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187536

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(3-bromophenyl)prop-2-enoate (CID 7808429) is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(3-bromophenyl)prop-2-enoate is CCC(=O)Nc1ccc(C(=O)COC(=O)/C=C/c2cccc(Br)c2)cc1.
What is the InChIKey of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is HAYXLPPFHCPLHV-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H18BrNO4/c1-2-19(24)22-17-9-7-15(8-10-17)18(23)13-26-20(25)11-6-14-4-3-5-16(21)12-14/h3-12H,2,13H2,1H3,(H,22,24)/b11-6+.
What are the key properties of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 416.27 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 7808429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).