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

C31H34N2O3 — CID 108705734

IUPAC1-(4-tert-butylphenyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCN(C)c1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H34N2O3/c1-31(2,3)23-14-18-25(19-15-23)33-28(22-12-16-24(17-13-22)32(4)5)27(29(35)30(33)36)26(34)20-11-21-9-7-6-8-10-21/h6-10,12-19,28,35H,11,20H2,1-5H3
InChIKeyFNSWKLUHDIMJNQ-UHFFFAOYSA-N
MW482.62 g/mol
LogP6.15
Rot. Bonds7

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

1-(4-tert-butylphenyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (PubChem CID 108705734) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
PubChem CID108705734
Molecular FormulaC31H34N2O3
Molecular Weight482.62 g/mol
Exact Mass482.26
IUPAC Name1-(4-tert-butylphenyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCN(C)c1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H34N2O3/c1-31(2,3)23-14-18-25(19-15-23)33-28(22-12-16-24(17-13-22)32(4)5)27(29(35)30(33)36)26(34)20-11-21-9-7-6-8-10-21/h6-10,12-19,28,35H,11,20H2,1-5H3
InChIKeyFNSWKLUHDIMJNQ-UHFFFAOYSA-N
XLogP6.15
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108606322
2-(4-tert-butylphenyl)-1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108717260
2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108710457
2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-1-phenyl-2H-pyrrol-5-one
CID 108581009
2-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108707544
2-[4-[2-[4-(dimethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid
CID 108706410
propan-2-yl 4-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate
CID 108678046
4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108720402
1,2-bis(4-tert-butylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108717521
4-hydroxy-2-(3-hydroxyphenyl)-1-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108647487
1-(3,4-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108575965
4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108637636

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(4-tert-butylphenyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (CID 108705734) is 1-(4-tert-butylphenyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is CN(C)c1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The InChIKey is FNSWKLUHDIMJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3/c1-31(2,3)23-14-18-25(19-15-23)33-28(22-12-16-24(17-13-22)32(4)5)27(29(35)30(33)36)26(34)20-11-21-9-7-6-8-10-21/h6-10,12-19,28,35H,11,20H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
1-(4-tert-butylphenyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one has a molecular weight of 482.62 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108705734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).