1-(2,3-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one

C28H27NO4 — CID 108576139

IUPAC1-(2,3-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2cccc(C)c2C)cc1
InChIInChI=1S/C28H27NO4/c1-18-8-7-11-23(19(18)2)29-26(21-13-15-22(33-3)16-14-21)25(27(31)28(29)32)24(30)17-12-20-9-5-4-6-10-20/h4-11,13-16,26,31H,12,17H2,1-3H3
InChIKeyQCACRECETRREOS-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.41
Rot. Bonds7

About 1-(2,3-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one

1-(2,3-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (PubChem CID 108576139) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
PubChem CID108576139
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name1-(2,3-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2cccc(C)c2C)cc1
InChIInChI=1S/C28H27NO4/c1-18-8-7-11-23(19(18)2)29-26(21-13-15-22(33-3)16-14-21)25(27(31)28(29)32)24(30)17-12-20-9-5-4-6-10-20/h4-11,13-16,26,31H,12,17H2,1-3H3
InChIKeyQCACRECETRREOS-UHFFFAOYSA-N
XLogP5.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.41
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
1-(2,3-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108622879
(2R)-1-benzyl-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 981020
4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108637636
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108665456
2-[4-(diethylamino)phenyl]-4-hydroxy-1-(2-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108710892
1-(2,3-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108638815
3-(furan-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(2-methylphenyl)-2H-pyrrol-5-one
CID 108576467
1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108715969
4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(3-phenylpropanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108594177
1-(2,3-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108704151
1-(4-ethoxyphenyl)-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108606670

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (CID 108576139) is 1-(2,3-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is COc1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2cccc(C)c2C)cc1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The InChIKey is QCACRECETRREOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4/c1-18-8-7-11-23(19(18)2)29-26(21-13-15-22(33-3)16-14-21)25(27(31)28(29)32)24(30)17-12-20-9-5-4-6-10-20/h4-11,13-16,26,31H,12,17H2,1-3H3.
What are the key properties of 1-(2,3-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
1-(2,3-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one has a molecular weight of 441.53 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108576139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).