1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one

C28H28N2O3 — CID 108606322

IUPAC1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCc1ccccc1C1C(C(=O)CCc2ccccc2)=C(O)C(=O)N1c1ccc(N(C)C)cc1
InChIInChI=1S/C28H28N2O3/c1-19-9-7-8-12-23(19)26-25(24(31)18-13-20-10-5-4-6-11-20)27(32)28(33)30(26)22-16-14-21(15-17-22)29(2)3/h4-12,14-17,26,32H,13,18H2,1-3H3
InChIKeyFYSYSVRNJYLATJ-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.16
Rot. Bonds7

About 1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one

1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (PubChem CID 108606322) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
PubChem CID108606322
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCc1ccccc1C1C(C(=O)CCc2ccccc2)=C(O)C(=O)N1c1ccc(N(C)C)cc1
InChIInChI=1S/C28H28N2O3/c1-19-9-7-8-12-23(19)26-25(24(31)18-13-20-10-5-4-6-11-20)27(32)28(33)30(26)22-16-14-21(15-17-22)29(2)3/h4-12,14-17,26,32H,13,18H2,1-3H3
InChIKeyFYSYSVRNJYLATJ-UHFFFAOYSA-N
XLogP5.16
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxyphenyl)-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108606670
1-(4-tert-butylphenyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108705734
2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108710457
1-[2-(diethylamino)ethyl]-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108652408
N-[4-[4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]phenyl]acetamide
CID 108667786
2-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108707544
1-(3,4-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108575965
4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile
CID 108668219
4-hydroxy-2-(3-hydroxyphenyl)-1-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108647487
2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-1-phenyl-2H-pyrrol-5-one
CID 108581009
4-hydroxy-1-phenyl-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108622966
propan-2-yl 4-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate
CID 108678046

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (CID 108606322) is 1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is Cc1ccccc1C1C(C(=O)CCc2ccccc2)=C(O)C(=O)N1c1ccc(N(C)C)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The InChIKey is FYSYSVRNJYLATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-19-9-7-8-12-23(19)26-25(24(31)18-13-20-10-5-4-6-11-20)27(32)28(33)30(26)22-16-14-21(15-17-22)29(2)3/h4-12,14-17,26,32H,13,18H2,1-3H3.
What are the key properties of 1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one has a molecular weight of 440.54 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108606322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).