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

C23H23ClN2O3 — CID 4697190

IUPAC2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESCN(C)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O3/c1-25(2)14-15-26-21(17-9-11-18(24)12-10-17)20(22(28)23(26)29)19(27)13-8-16-6-4-3-5-7-16/h3-13,21,28H,14-15H2,1-2H3
InChIKeySTTJAVZVNPOSDS-UHFFFAOYSA-N
MW410.90 g/mol
LogP3.88
Rot. Bonds7

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

2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4697190) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
PubChem CID4697190
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESCN(C)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O3/c1-25(2)14-15-26-21(17-9-11-18(24)12-10-17)20(22(28)23(26)29)19(27)13-8-16-6-4-3-5-7-16/h3-13,21,28H,14-15H2,1-2H3
InChIKeySTTJAVZVNPOSDS-UHFFFAOYSA-N
XLogP3.88
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 53.88
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

1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189943
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-methylphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697191
2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 2878434
2-(4-tert-butylphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189947
(2R)-2-(4-chlorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1496312
1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697200
1-benzyl-2-(4-chlorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190247
1-[2-(dimethylamino)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697206
(2R)-3-acetyl-2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 839106
2-(4-butoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697062
2-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 5345186
1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697074

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4697190) is 2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is CN(C)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The InChIKey is STTJAVZVNPOSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-25(2)14-15-26-21(17-9-11-18(24)12-10-17)20(22(28)23(26)29)19(27)13-8-16-6-4-3-5-7-16/h3-13,21,28H,14-15H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 410.90 g/mol, XLogP of 3.88, 7 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-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4697190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).