2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one

C31H34N2O3 — CID 108710457

IUPAC2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCCN(CC)c1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C31H34N2O3/c1-5-32(6-2)25-17-14-24(15-18-25)29-28(27(34)19-13-23-10-8-7-9-11-23)30(35)31(36)33(29)26-16-12-21(3)22(4)20-26/h7-12,14-18,20,29,35H,5-6,13,19H2,1-4H3
InChIKeyHQMKOFVQEKTTME-UHFFFAOYSA-N
MW482.62 g/mol
LogP6.25
Rot. Bonds9

About 2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one

2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (PubChem CID 108710457) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is 2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
PubChem CID108710457
Molecular FormulaC31H34N2O3
Molecular Weight482.62 g/mol
Exact Mass482.26
IUPAC Name2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCCN(CC)c1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C31H34N2O3/c1-5-32(6-2)25-17-14-24(15-18-25)29-28(27(34)19-13-23-10-8-7-9-11-23)30(35)31(36)33(29)26-16-12-21(3)22(4)20-26/h7-12,14-18,20,29,35H,5-6,13,19H2,1-4H3
InChIKeyHQMKOFVQEKTTME-UHFFFAOYSA-N
XLogP6.25
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108575965
2-[4-(diethylamino)phenyl]-4-hydroxy-1-(2-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108710892
1-(3,4-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108703994
1-(3-chloro-4-methylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108593829
1-(4-tert-butylphenyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108705734
1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108606322
1-(3-chlorophenyl)-2-[4-(diethylamino)phenyl]-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108710788
4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108637636
1-(3,4-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108575948
3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108710458
1-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108601139
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108665456

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The IUPAC name of 2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (CID 108710457) is 2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is CCN(CC)c1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The InChIKey is HQMKOFVQEKTTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3/c1-5-32(6-2)25-17-14-24(15-18-25)29-28(27(34)19-13-23-10-8-7-9-11-23)30(35)31(36)33(29)26-16-12-21(3)22(4)20-26/h7-12,14-18,20,29,35H,5-6,13,19H2,1-4H3.
What are the key properties of 2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one has a molecular weight of 482.62 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108710457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).