3-[2-chloro-4-(4-chlorophenyl)-6-ethylphenyl]-4-hydroxy-5-(methoxymethyl)-5-methyl-1H-pyrrol-2-one

C21H21Cl2NO3 — CID 54716251

IUPAC3-[2-chloro-4-(4-chlorophenyl)-6-ethylphenyl]-4-hydroxy-5-(methoxymethyl)-5-methyl-1H-pyrrol-2-one
SMILESCCc1cc(-c2ccc(Cl)cc2)cc(Cl)c1C1=C(O)C(C)(COC)NC1=O
InChIInChI=1S/C21H21Cl2NO3/c1-4-12-9-14(13-5-7-15(22)8-6-13)10-16(23)17(12)18-19(25)21(2,11-27-3)24-20(18)26/h5-10,25H,4,11H2,1-3H3,(H,24,26)
InChIKeyFZEBZPUUQBJXQM-UHFFFAOYSA-N
MW406.31 g/mol
LogP5.03
Rot. Bonds5

About 3-[2-chloro-4-(4-chlorophenyl)-6-ethylphenyl]-4-hydroxy-5-(methoxymethyl)-5-methyl-1H-pyrrol-2-one

3-[2-chloro-4-(4-chlorophenyl)-6-ethylphenyl]-4-hydroxy-5-(methoxymethyl)-5-methyl-1H-pyrrol-2-one (PubChem CID 54716251) has the molecular formula C21H21Cl2NO3 and a molecular weight of 406.31 g/mol. Its IUPAC name is 3-[2-chloro-4-(4-chlorophenyl)-6-ethylphenyl]-4-hydroxy-5-(methoxymethyl)-5-methyl-1H-pyrrol-2-one.

Molecular Properties

Compound Name3-[2-chloro-4-(4-chlorophenyl)-6-ethylphenyl]-4-hydroxy-5-(methoxymethyl)-5-methyl-1H-pyrrol-2-one
PubChem CID54716251
Molecular FormulaC21H21Cl2NO3
Molecular Weight406.31 g/mol
Exact Mass405.09
IUPAC Name3-[2-chloro-4-(4-chlorophenyl)-6-ethylphenyl]-4-hydroxy-5-(methoxymethyl)-5-methyl-1H-pyrrol-2-one
SMILESCCc1cc(-c2ccc(Cl)cc2)cc(Cl)c1C1=C(O)C(C)(COC)NC1=O
InChIInChI=1S/C21H21Cl2NO3/c1-4-12-9-14(13-5-7-15(22)8-6-13)10-16(23)17(12)18-19(25)21(2,11-27-3)24-20(18)26/h5-10,25H,4,11H2,1-3H3,(H,24,26)
InChIKeyFZEBZPUUQBJXQM-UHFFFAOYSA-N
XLogP5.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.31
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(4-chlorophenyl)-6-ethylphenyl]-4-hydroxy-5-(methoxymethyl)-5-methyl-1H-pyrrol-2-one?
The IUPAC name of 3-[2-chloro-4-(4-chlorophenyl)-6-ethylphenyl]-4-hydroxy-5-(methoxymethyl)-5-methyl-1H-pyrrol-2-one (CID 54716251) is 3-[2-chloro-4-(4-chlorophenyl)-6-ethylphenyl]-4-hydroxy-5-(methoxymethyl)-5-methyl-1H-pyrrol-2-one.
What is the SMILES notation for 3-[2-chloro-4-(4-chlorophenyl)-6-ethylphenyl]-4-hydroxy-5-(methoxymethyl)-5-methyl-1H-pyrrol-2-one?
The canonical SMILES for 3-[2-chloro-4-(4-chlorophenyl)-6-ethylphenyl]-4-hydroxy-5-(methoxymethyl)-5-methyl-1H-pyrrol-2-one is CCc1cc(-c2ccc(Cl)cc2)cc(Cl)c1C1=C(O)C(C)(COC)NC1=O.
What is the InChIKey of 3-[2-chloro-4-(4-chlorophenyl)-6-ethylphenyl]-4-hydroxy-5-(methoxymethyl)-5-methyl-1H-pyrrol-2-one?
The InChIKey is FZEBZPUUQBJXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO3/c1-4-12-9-14(13-5-7-15(22)8-6-13)10-16(23)17(12)18-19(25)21(2,11-27-3)24-20(18)26/h5-10,25H,4,11H2,1-3H3,(H,24,26).
What are the key properties of 3-[2-chloro-4-(4-chlorophenyl)-6-ethylphenyl]-4-hydroxy-5-(methoxymethyl)-5-methyl-1H-pyrrol-2-one?
3-[2-chloro-4-(4-chlorophenyl)-6-ethylphenyl]-4-hydroxy-5-(methoxymethyl)-5-methyl-1H-pyrrol-2-one has a molecular weight of 406.31 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(4-chlorophenyl)-6-ethylphenyl]-4-hydroxy-5-(methoxymethyl)-5-methyl-1H-pyrrol-2-one is sourced from PubChem (CID 54716251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).