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

C27H28N2O5 — CID 145485483

IUPAC3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]phenyl]-2H-pyrrol-5-one
SMILESCOc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(Cc2cc(C)no2)cc1
InChIInChI=1S/C27H28N2O5/c1-16-14-19(34-28-16)15-17-10-12-18(13-11-17)29-23(20-8-6-7-9-21(20)33-5)22(24(30)26(29)32)25(31)27(2,3)4/h6-14,23,30H,15H2,1-5H3
InChIKeyHYBXFENYTKIDDV-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.10
Rot. Bonds6

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

3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]phenyl]-2H-pyrrol-5-one (PubChem CID 145485483) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]phenyl]-2H-pyrrol-5-one
PubChem CID145485483
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]phenyl]-2H-pyrrol-5-one
SMILESCOc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(Cc2cc(C)no2)cc1
InChIInChI=1S/C27H28N2O5/c1-16-14-19(34-28-16)15-17-10-12-18(13-11-17)29-23(20-8-6-7-9-21(20)33-5)22(24(30)26(29)32)25(31)27(2,3)4/h6-14,23,30H,15H2,1-5H3
InChIKeyHYBXFENYTKIDDV-UHFFFAOYSA-N
XLogP5.10
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(4-propylphenyl)-2H-pyrrol-5-one
CID 58365728
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-phenyl-2H-pyrrol-5-one
CID 108614301
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-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 58365848
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2H-pyrrol-5-one
CID 58365941
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
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
(2R)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 780391
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
1-(1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 58045266
1-(4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108578726
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
CID 58045348

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]phenyl]-2H-pyrrol-5-one?
The IUPAC name of 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) is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]phenyl]-2H-pyrrol-5-one is COc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(Cc2cc(C)no2)cc1.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]phenyl]-2H-pyrrol-5-one?
The InChIKey is HYBXFENYTKIDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-16-14-19(34-28-16)15-17-10-12-18(13-11-17)29-23(20-8-6-7-9-21(20)33-5)22(24(30)26(29)32)25(31)27(2,3)4/h6-14,23,30H,15H2,1-5H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]phenyl]-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]phenyl]-2H-pyrrol-5-one has a molecular weight of 460.53 g/mol, XLogP of 5.10, 6 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-[(3-methyl-1,2-oxazol-5-yl)methyl]phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 145485483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).