[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-bromophenyl)prop-2-enoate

C15H12BrNO3 — CID 7486425

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)cc1)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C15H12BrNO3/c16-12-6-3-11(4-7-12)5-8-15(19)20-10-14(18)13-2-1-9-17-13/h1-9,17H,10H2/b8-5+
InChIKeyJWHBISWNPCYZAF-VMPITWQZSA-N
MW334.17 g/mol
LogP3.22
Rot. Bonds5

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-bromophenyl)prop-2-enoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-bromophenyl)prop-2-enoate (PubChem CID 7486425) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-bromophenyl)prop-2-enoate
PubChem CID7486425
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)cc1)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C15H12BrNO3/c16-12-6-3-11(4-7-12)5-8-15(19)20-10-14(18)13-2-1-9-17-13/h1-9,17H,10H2/b8-5+
InChIKeyJWHBISWNPCYZAF-VMPITWQZSA-N
XLogP3.22
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-oxo-3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]prop-1-enyl]benzoate
CID 3911088
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2464612
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971851
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 4312690
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971654
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971986
[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4644821
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486568
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971731
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3587873

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-bromophenyl)prop-2-enoate (CID 7486425) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-bromophenyl)prop-2-enoate is O=C(/C=C/c1ccc(Br)cc1)OCC(=O)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The InChIKey is JWHBISWNPCYZAF-VMPITWQZSA-N. The full InChI is InChI=1S/C15H12BrNO3/c16-12-6-3-11(4-7-12)5-8-15(19)20-10-14(18)13-2-1-9-17-13/h1-9,17H,10H2/b8-5+.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-bromophenyl)prop-2-enoate has a molecular weight of 334.17 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-bromophenyl)prop-2-enoate is sourced from PubChem (CID 7486425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).