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

C26H26N2O6 — CID 58365945

IUPAC3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
SMILESCC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccon3)cc2)C1c1ccccc1OCCO
InChIInChI=1S/C26H26N2O6/c1-26(2,3)24(31)21-22(18-6-4-5-7-20(18)33-15-13-29)28(25(32)23(21)30)17-10-8-16(9-11-17)19-12-14-34-27-19/h4-12,14,22,29-30H,13,15H2,1-3H3
InChIKeyIUCLLEZQKXRIJZ-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.23
Rot. Bonds7

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

3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one (PubChem CID 58365945) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
PubChem CID58365945
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
SMILESCC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccon3)cc2)C1c1ccccc1OCCO
InChIInChI=1S/C26H26N2O6/c1-26(2,3)24(31)21-22(18-6-4-5-7-20(18)33-15-13-29)28(25(32)23(21)30)17-10-8-16(9-11-17)19-12-14-34-27-19/h4-12,14,22,29-30H,13,15H2,1-3H3
InChIKeyIUCLLEZQKXRIJZ-UHFFFAOYSA-N
XLogP4.23
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.23
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-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one (CID 58365945) is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-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-(2-hydroxyethoxy)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one is CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccon3)cc2)C1c1ccccc1OCCO.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one?
The InChIKey is IUCLLEZQKXRIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-26(2,3)24(31)21-22(18-6-4-5-7-20(18)33-15-13-29)28(25(32)23(21)30)17-10-8-16(9-11-17)19-12-14-34-27-19/h4-12,14,22,29-30H,13,15H2,1-3H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one has a molecular weight of 462.50 g/mol, XLogP of 4.23, 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-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 58365945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).