3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one

C25H24N2O5 — CID 59447778

IUPAC3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
SMILESCOc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C25H24N2O5/c1-25(2,3)23(29)20-21(17-7-5-6-8-19(17)31-4)27(24(30)22(20)28)16-11-9-15(10-12-16)18-13-14-32-26-18/h5-14,21,28H,1-4H3
InChIKeyMLRLUDWLRDYPCT-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.87
Rot. Bonds5

About 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one

3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one (PubChem CID 59447778) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
PubChem CID59447778
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
SMILESCOc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C25H24N2O5/c1-25(2,3)23(29)20-21(17-7-5-6-8-19(17)31-4)27(24(30)22(20)28)16-11-9-15(10-12-16)18-13-14-32-26-18/h5-14,21,28H,1-4H3
InChIKeyMLRLUDWLRDYPCT-UHFFFAOYSA-N
XLogP4.87
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one (CID 59447778) is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one is COc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one?
The InChIKey is MLRLUDWLRDYPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-25(2,3)23(29)20-21(17-7-5-6-8-19(17)31-4)27(24(30)22(20)28)16-11-9-15(10-12-16)18-13-14-32-26-18/h5-14,21,28H,1-4H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one has a molecular weight of 432.48 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 59447778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).