2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

C25H27ClN2O3 — CID 2878434

IUPAC2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESCCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O3/c1-3-27(4-2)16-17-28-23(19-11-13-20(26)14-12-19)22(24(30)25(28)31)21(29)15-10-18-8-6-5-7-9-18/h5-15,23,30H,3-4,16-17H2,1-2H3
InChIKeyGNEQMNMQESTYAC-UHFFFAOYSA-N
MW438.96 g/mol
LogP4.66
Rot. Bonds9

About 2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 2878434) has the molecular formula C25H27ClN2O3 and a molecular weight of 438.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
PubChem CID2878434
Molecular FormulaC25H27ClN2O3
Molecular Weight438.96 g/mol
Exact Mass438.17
IUPAC Name2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESCCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O3/c1-3-27(4-2)16-17-28-23(19-11-13-20(26)14-12-19)22(24(30)25(28)31)21(29)15-10-18-8-6-5-7-9-18/h5-15,23,30H,3-4,16-17H2,1-2H3
InChIKeyGNEQMNMQESTYAC-UHFFFAOYSA-N
XLogP4.66
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 54.66
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-bromophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 5345186
2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697190
1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 2878373
(2R)-2-(4-chlorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1496312
1-[3-(diethylamino)propyl]-2-(4-ethylphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190296
2-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697541
1-benzyl-2-(4-chlorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190247
1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697329
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189943
1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190283
(2S)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1357283
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-methylphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697191

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 2878434) is 2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The InChIKey is GNEQMNMQESTYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3/c1-3-27(4-2)16-17-28-23(19-11-13-20(26)14-12-19)22(24(30)25(28)31)21(29)15-10-18-8-6-5-7-9-18/h5-15,23,30H,3-4,16-17H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 438.96 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 2878434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).