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

C26H26N2O5 — CID 58045348

IUPAC3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
SMILESCOCc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C26H26N2O5/c1-26(2,3)24(30)21-22(19-8-6-5-7-17(19)15-32-4)28(25(31)23(21)29)18-11-9-16(10-12-18)20-13-14-33-27-20/h5-14,22,29H,15H2,1-4H3
InChIKeyDGRMWNONXHMWFW-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.00
Rot. Bonds6

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

3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one (PubChem CID 58045348) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
PubChem CID58045348
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
SMILESCOCc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C26H26N2O5/c1-26(2,3)24(30)21-22(19-8-6-5-7-17(19)15-32-4)28(25(31)23(21)29)18-11-9-16(10-12-18)20-13-14-33-27-20/h5-14,22,29H,15H2,1-4H3
InChIKeyDGRMWNONXHMWFW-UHFFFAOYSA-N
XLogP5.00
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.00
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-(methoxymethyl)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-(methoxymethyl)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one (CID 58045348) is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)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-(methoxymethyl)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-(methoxymethyl)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one is COCc1ccccc1C1C(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-(methoxymethyl)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one?
The InChIKey is DGRMWNONXHMWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-26(2,3)24(30)21-22(19-8-6-5-7-17(19)15-32-4)28(25(31)23(21)29)18-11-9-16(10-12-18)20-13-14-33-27-20/h5-14,22,29H,15H2,1-4H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one has a molecular weight of 446.50 g/mol, XLogP of 5.00, 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-(methoxymethyl)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 58045348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).