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

C27H28N2O6 — CID 58366064

IUPAC3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2H-pyrrol-5-one
SMILESCc1cc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)(C)C)C3c3ccccc3OCCO)cc2)on1
InChIInChI=1S/C27H28N2O6/c1-16-15-21(35-28-16)17-9-11-18(12-10-17)29-23(19-7-5-6-8-20(19)34-14-13-30)22(24(31)26(29)33)25(32)27(2,3)4/h5-12,15,23,30-31H,13-14H2,1-4H3
InChIKeyUICZHYAYPKFHQS-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.54
Rot. Bonds7

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

3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2H-pyrrol-5-one (PubChem CID 58366064) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2H-pyrrol-5-one
PubChem CID58366064
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2H-pyrrol-5-one
SMILESCc1cc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)(C)C)C3c3ccccc3OCCO)cc2)on1
InChIInChI=1S/C27H28N2O6/c1-16-15-21(35-28-16)17-9-11-18(12-10-17)29-23(19-7-5-6-8-20(19)34-14-13-30)22(24(31)26(29)33)25(32)27(2,3)4/h5-12,15,23,30-31H,13-14H2,1-4H3
InChIKeyUICZHYAYPKFHQS-UHFFFAOYSA-N
XLogP4.54
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2H-pyrrol-5-one (CID 58366064) is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2H-pyrrol-5-one is Cc1cc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)(C)C)C3c3ccccc3OCCO)cc2)on1.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2H-pyrrol-5-one?
The InChIKey is UICZHYAYPKFHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-16-15-21(35-28-16)17-9-11-18(12-10-17)29-23(19-7-5-6-8-20(19)34-14-13-30)22(24(31)26(29)33)25(32)27(2,3)4/h5-12,15,23,30-31H,13-14H2,1-4H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2H-pyrrol-5-one has a molecular weight of 476.53 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 58366064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).