3-acetyl-2-(4-acetylphenyl)-1-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one

C22H20ClNO4 — CID 118231550

IUPAC3-acetyl-2-(4-acetylphenyl)-1-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCc2cccc(Cl)c2)C1c1ccc(C(C)=O)cc1
InChIInChI=1S/C22H20ClNO4/c1-13(25)16-6-8-17(9-7-16)20-19(14(2)26)21(27)22(28)24(20)11-10-15-4-3-5-18(23)12-15/h3-9,12,20,27H,10-11H2,1-2H3
InChIKeyNDZWFSHVYQXDAX-UHFFFAOYSA-N
MW397.86 g/mol
LogP4.07
Rot. Bonds6

About 3-acetyl-2-(4-acetylphenyl)-1-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one

3-acetyl-2-(4-acetylphenyl)-1-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one (PubChem CID 118231550) has the molecular formula C22H20ClNO4 and a molecular weight of 397.86 g/mol. Its IUPAC name is 3-acetyl-2-(4-acetylphenyl)-1-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-2-(4-acetylphenyl)-1-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
PubChem CID118231550
Molecular FormulaC22H20ClNO4
Molecular Weight397.86 g/mol
Exact Mass397.11
IUPAC Name3-acetyl-2-(4-acetylphenyl)-1-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCc2cccc(Cl)c2)C1c1ccc(C(C)=O)cc1
InChIInChI=1S/C22H20ClNO4/c1-13(25)16-6-8-17(9-7-16)20-19(14(2)26)21(27)22(28)24(20)11-10-15-4-3-5-18(23)12-15/h3-9,12,20,27H,10-11H2,1-2H3
InChIKeyNDZWFSHVYQXDAX-UHFFFAOYSA-N
XLogP4.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(4-acetylphenyl)-1-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-2-(4-acetylphenyl)-1-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one (CID 118231550) is 3-acetyl-2-(4-acetylphenyl)-1-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-2-(4-acetylphenyl)-1-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-2-(4-acetylphenyl)-1-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(CCc2cccc(Cl)c2)C1c1ccc(C(C)=O)cc1.
What is the InChIKey of 3-acetyl-2-(4-acetylphenyl)-1-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is NDZWFSHVYQXDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO4/c1-13(25)16-6-8-17(9-7-16)20-19(14(2)26)21(27)22(28)24(20)11-10-15-4-3-5-18(23)12-15/h3-9,12,20,27H,10-11H2,1-2H3.
What are the key properties of 3-acetyl-2-(4-acetylphenyl)-1-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one?
3-acetyl-2-(4-acetylphenyl)-1-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 397.86 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(4-acetylphenyl)-1-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 118231550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).