1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one

C25H30N2O4 — CID 108681489

IUPAC1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCCN(CC)c1ccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2cccc(O)c2)cc1
InChIInChI=1S/C25H30N2O4/c1-5-26(6-2)18-10-12-19(13-11-18)27-23(17-8-7-9-20(28)15-17)22(24(30)25(27)31)21(29)14-16(3)4/h7-13,15-16,23,28,30H,5-6,14H2,1-4H3
InChIKeyVSADEFDSWKZWTF-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.75
Rot. Bonds8

About 1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one

1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one (PubChem CID 108681489) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
PubChem CID108681489
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCCN(CC)c1ccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2cccc(O)c2)cc1
InChIInChI=1S/C25H30N2O4/c1-5-26(6-2)18-10-12-19(13-11-18)27-23(17-8-7-9-20(28)15-17)22(24(30)25(27)31)21(29)14-16(3)4/h7-13,15-16,23,28,30H,5-6,14H2,1-4H3
InChIKeyVSADEFDSWKZWTF-UHFFFAOYSA-N
XLogP4.75
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(diethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108669944
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108647560
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-phenyl-2H-pyrrol-5-one
CID 108647473
ethyl 4-[4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108682011
1-(3,5-dichlorophenyl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108681837
1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108669941
4-hydroxy-1-(2-hydroxyphenyl)-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108647386
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108682185
3-(1-benzofuran-2-carbonyl)-1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 108681462
1-(4-ethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108638384
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
CID 108648628
1-(2,4-difluorophenyl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108605351

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one (CID 108681489) is 1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one is CCN(CC)c1ccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2cccc(O)c2)cc1.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The InChIKey is VSADEFDSWKZWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-5-26(6-2)18-10-12-19(13-11-18)27-23(17-8-7-9-20(28)15-17)22(24(30)25(27)31)21(29)14-16(3)4/h7-13,15-16,23,28,30H,5-6,14H2,1-4H3.
What are the key properties of 1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one has a molecular weight of 422.53 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108681489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).