4-hydroxy-3-(3-methylbutanoyl)-2-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

C27H26N2O4 — CID 108712346

IUPAC4-hydroxy-3-(3-methylbutanoyl)-2-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C27H26N2O4/c1-18(2)14-23(30)24-25(29(27(32)26(24)31)17-19-8-7-13-28-16-19)20-9-6-12-22(15-20)33-21-10-4-3-5-11-21/h3-13,15-16,18,25,31H,14,17H2,1-2H3
InChIKeyQDBSDPBLKADELQ-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.38
Rot. Bonds8

About 4-hydroxy-3-(3-methylbutanoyl)-2-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

4-hydroxy-3-(3-methylbutanoyl)-2-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (PubChem CID 108712346) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-hydroxy-3-(3-methylbutanoyl)-2-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-3-(3-methylbutanoyl)-2-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
PubChem CID108712346
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name4-hydroxy-3-(3-methylbutanoyl)-2-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C27H26N2O4/c1-18(2)14-23(30)24-25(29(27(32)26(24)31)17-19-8-7-13-28-16-19)20-9-6-12-22(15-20)33-21-10-4-3-5-11-21/h3-13,15-16,18,25,31H,14,17H2,1-2H3
InChIKeyQDBSDPBLKADELQ-UHFFFAOYSA-N
XLogP5.38
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108578233
4-hydroxy-2-(3-phenoxyphenyl)-3-propanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108712344
4-hydroxy-3-(2-methylpropanoyl)-2-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108712343
4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108630940
4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108576626
4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702520
3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 649635
(2S)-3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 699369
4-hydroxy-2-(3-hydroxyphenyl)-3-(2-methylpropanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108647967
ethyl 4-[[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate
CID 108692612
1-benzyl-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 4278622
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108712308

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-methylbutanoyl)-2-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-3-(3-methylbutanoyl)-2-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (CID 108712346) is 4-hydroxy-3-(3-methylbutanoyl)-2-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-3-(3-methylbutanoyl)-2-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-3-(3-methylbutanoyl)-2-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is CC(C)CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 4-hydroxy-3-(3-methylbutanoyl)-2-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is QDBSDPBLKADELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-18(2)14-23(30)24-25(29(27(32)26(24)31)17-19-8-7-13-28-16-19)20-9-6-12-22(15-20)33-21-10-4-3-5-11-21/h3-13,15-16,18,25,31H,14,17H2,1-2H3.
What are the key properties of 4-hydroxy-3-(3-methylbutanoyl)-2-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
4-hydroxy-3-(3-methylbutanoyl)-2-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 442.52 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-methylbutanoyl)-2-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108712346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).