4-hydroxy-3-(2-methylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(propan-2-yloxymethyl)phenyl]-2H-pyrrol-5-one

C27H28N2O5 — CID 58365440

IUPAC4-hydroxy-3-(2-methylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(propan-2-yloxymethyl)phenyl]-2H-pyrrol-5-one
SMILESCC(C)OCc1ccccc1C1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C27H28N2O5/c1-16(2)25(30)23-24(21-8-6-5-7-19(21)15-33-17(3)4)29(27(32)26(23)31)20-11-9-18(10-12-20)22-13-14-34-28-22/h5-14,16-17,24,31H,15H2,1-4H3
InChIKeyNSKKDGFWEQXDOG-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.39
Rot. Bonds8

About 4-hydroxy-3-(2-methylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(propan-2-yloxymethyl)phenyl]-2H-pyrrol-5-one

4-hydroxy-3-(2-methylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(propan-2-yloxymethyl)phenyl]-2H-pyrrol-5-one (PubChem CID 58365440) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 4-hydroxy-3-(2-methylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(propan-2-yloxymethyl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-3-(2-methylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(propan-2-yloxymethyl)phenyl]-2H-pyrrol-5-one
PubChem CID58365440
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name4-hydroxy-3-(2-methylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(propan-2-yloxymethyl)phenyl]-2H-pyrrol-5-one
SMILESCC(C)OCc1ccccc1C1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C27H28N2O5/c1-16(2)25(30)23-24(21-8-6-5-7-19(21)15-33-17(3)4)29(27(32)26(23)31)20-11-9-18(10-12-20)22-13-14-34-28-22/h5-14,16-17,24,31H,15H2,1-4H3
InChIKeyNSKKDGFWEQXDOG-UHFFFAOYSA-N
XLogP5.39
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2-methylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(propan-2-yloxymethyl)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 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) is 4-hydroxy-3-(2-methylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(propan-2-yloxymethyl)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-3-(2-methylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(propan-2-yloxymethyl)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-3-(2-methylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(propan-2-yloxymethyl)phenyl]-2H-pyrrol-5-one is CC(C)OCc1ccccc1C1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1.
What is the InChIKey of 4-hydroxy-3-(2-methylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(propan-2-yloxymethyl)phenyl]-2H-pyrrol-5-one?
The InChIKey is NSKKDGFWEQXDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-16(2)25(30)23-24(21-8-6-5-7-19(21)15-33-17(3)4)29(27(32)26(23)31)20-11-9-18(10-12-20)22-13-14-34-28-22/h5-14,16-17,24,31H,15H2,1-4H3.
What are the key properties of 4-hydroxy-3-(2-methylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(propan-2-yloxymethyl)phenyl]-2H-pyrrol-5-one?
4-hydroxy-3-(2-methylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(propan-2-yloxymethyl)phenyl]-2H-pyrrol-5-one has a molecular weight of 460.53 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-methylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(propan-2-yloxymethyl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 58365440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).