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

C25H24N2O6 — CID 58044919

IUPAC4-hydroxy-3-(3-hydroxy-2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
SMILESCOc1ccccc1C1C(C(=O)C(C)(C)CO)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C25H24N2O6/c1-25(2,14-28)23(30)20-21(17-6-4-5-7-19(17)32-3)27(24(31)22(20)29)16-10-8-15(9-11-16)18-12-13-33-26-18/h4-13,21,28-29H,14H2,1-3H3
InChIKeyBKINOFJWBKNIRI-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.84
Rot. Bonds7

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

4-hydroxy-3-(3-hydroxy-2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one (PubChem CID 58044919) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is 4-hydroxy-3-(3-hydroxy-2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-3-(3-hydroxy-2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
PubChem CID58044919
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name4-hydroxy-3-(3-hydroxy-2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
SMILESCOc1ccccc1C1C(C(=O)C(C)(C)CO)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C25H24N2O6/c1-25(2,14-28)23(30)20-21(17-6-4-5-7-19(17)32-3)27(24(31)22(20)29)16-10-8-15(9-11-16)18-12-13-33-26-18/h4-13,21,28-29H,14H2,1-3H3
InChIKeyBKINOFJWBKNIRI-UHFFFAOYSA-N
XLogP3.84
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[2-[3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]phenoxy]acetate
CID 58365321
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 58365829
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-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
CID 58365902
3-butanoyl-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 162558801
3-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 58365710
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-phenyl-2H-pyrrol-5-one
CID 108614301
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
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(4-propylphenyl)-2H-pyrrol-5-one
CID 58365728
3-(furan-2-yl)-4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58045247
1-[4,5-dihydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 90933907
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]phenyl]-2H-pyrrol-5-one
CID 145485483

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-hydroxy-2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-3-(3-hydroxy-2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one (CID 58044919) is 4-hydroxy-3-(3-hydroxy-2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-3-(3-hydroxy-2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-3-(3-hydroxy-2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one is COc1ccccc1C1C(C(=O)C(C)(C)CO)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1.
What is the InChIKey of 4-hydroxy-3-(3-hydroxy-2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one?
The InChIKey is BKINOFJWBKNIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-25(2,14-28)23(30)20-21(17-6-4-5-7-19(17)32-3)27(24(31)22(20)29)16-10-8-15(9-11-16)18-12-13-33-26-18/h4-13,21,28-29H,14H2,1-3H3.
What are the key properties of 4-hydroxy-3-(3-hydroxy-2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one?
4-hydroxy-3-(3-hydroxy-2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one has a molecular weight of 448.48 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-hydroxy-2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 58044919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).