2-(3-bromophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

C23H22BrNO5 — CID 6249520

IUPAC2-(3-bromophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
SMILESO=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCOCCO)C1c1cccc(Br)c1
InChIInChI=1S/C23H22BrNO5/c24-18-8-4-7-17(15-18)21-20(19(27)10-9-16-5-2-1-3-6-16)22(28)23(29)25(21)11-13-30-14-12-26/h1-10,15,21,26,28H,11-14H2/b10-9+
InChIKeyDFAGZWWUDIUXNO-MDZDMXLPSA-N
MW472.34 g/mol
LogP3.44
Rot. Bonds9

About 2-(3-bromophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

2-(3-bromophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6249520) has the molecular formula C23H22BrNO5 and a molecular weight of 472.34 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
PubChem CID6249520
Molecular FormulaC23H22BrNO5
Molecular Weight472.34 g/mol
Exact Mass471.07
IUPAC Name2-(3-bromophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
SMILESO=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCOCCO)C1c1cccc(Br)c1
InChIInChI=1S/C23H22BrNO5/c24-18-8-4-7-17(15-18)21-20(19(27)10-9-16-5-2-1-3-6-16)22(28)23(29)25(21)11-13-30-14-12-26/h1-10,15,21,26,28H,11-14H2/b10-9+
InChIKeyDFAGZWWUDIUXNO-MDZDMXLPSA-N
XLogP3.44
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697143
2-(4-ethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 5055652
2-(2-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 5052911
4-hydroxy-1-(2-methoxyethyl)-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697090
2-(4-bromophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697147
2-(4-bromophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697591
(2R)-2-(4-chlorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1496312
(2S)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1112545
4-hydroxy-1-(2-methoxyethyl)-3-(3-phenylprop-2-enoyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 4697109
diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]ethyl]azanium
CID 7429172
1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697074
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 4697225

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The IUPAC name of 2-(3-bromophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 6249520) is 2-(3-bromophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3-bromophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The canonical SMILES for 2-(3-bromophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCOCCO)C1c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The InChIKey is DFAGZWWUDIUXNO-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H22BrNO5/c24-18-8-4-7-17(15-18)21-20(19(27)10-9-16-5-2-1-3-6-16)22(28)23(29)25(21)11-13-30-14-12-26/h1-10,15,21,26,28H,11-14H2/b10-9+.
What are the key properties of 2-(3-bromophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
2-(3-bromophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 472.34 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6249520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).