4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-2H-pyrrol-5-one

C27H28N2O5 — CID 58365891

IUPAC4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-2H-pyrrol-5-one
SMILESCOCc1ccccc1C1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2coc(C)n2)cc1
InChIInChI=1S/C27H28N2O5/c1-16(2)13-23(30)24-25(21-8-6-5-7-19(21)14-33-4)29(27(32)26(24)31)20-11-9-18(10-12-20)22-15-34-17(3)28-22/h5-12,15-16,25,31H,13-14H2,1-4H3
InChIKeyHCEQYQXBEUMOJM-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.31
Rot. Bonds8

About 4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-2H-pyrrol-5-one

4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-2H-pyrrol-5-one (PubChem CID 58365891) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-2H-pyrrol-5-one
PubChem CID58365891
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-2H-pyrrol-5-one
SMILESCOCc1ccccc1C1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2coc(C)n2)cc1
InChIInChI=1S/C27H28N2O5/c1-16(2)13-23(30)24-25(21-8-6-5-7-19(21)14-33-4)29(27(32)26(24)31)20-11-9-18(10-12-20)22-15-34-17(3)28-22/h5-12,15-16,25,31H,13-14H2,1-4H3
InChIKeyHCEQYQXBEUMOJM-UHFFFAOYSA-N
XLogP5.31
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(2-methylpropanoyl)-1-(4-phenylphenyl)-2H-pyrrol-5-one
CID 58366118
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
CID 58045348
4-hydroxy-2-[2-(3-methoxypropoxy)phenyl]-3-(3-methylbutanoyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2H-pyrrol-5-one
CID 58365734
4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-2H-pyrrol-5-one
CID 58366047
2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108645008
1-(4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108578726
5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrrolidine-2,3-dione
CID 91808542
4-hydroxy-3-(2-methylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(propan-2-yloxymethyl)phenyl]-2H-pyrrol-5-one
CID 58365440
4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
CID 58365900
4-hydroxy-2-(2-methoxyphenyl)-3-(3-methylbutanoyl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108667858
4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-3-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2H-pyrrol-5-one
CID 58365664
2-(furan-2-yl)-4-hydroxy-1-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108654214

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-2H-pyrrol-5-one (CID 58365891) is 4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-2H-pyrrol-5-one is COCc1ccccc1C1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2coc(C)n2)cc1.
What is the InChIKey of 4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-2H-pyrrol-5-one?
The InChIKey is HCEQYQXBEUMOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-16(2)13-23(30)24-25(21-8-6-5-7-19(21)14-33-4)29(27(32)26(24)31)20-11-9-18(10-12-20)22-15-34-17(3)28-22/h5-12,15-16,25,31H,13-14H2,1-4H3.
What are the key properties of 4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-2H-pyrrol-5-one?
4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-2H-pyrrol-5-one has a molecular weight of 460.53 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 58365891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).