1-butyl-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one

C22H24N2O3 — CID 108631390

IUPAC1-butyl-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(=O)CCc2ccccc2)C1c1cccnc1
InChIInChI=1S/C22H24N2O3/c1-2-3-14-24-20(17-10-7-13-23-15-17)19(21(26)22(24)27)18(25)12-11-16-8-5-4-6-9-16/h4-10,13,15,20,26H,2-3,11-12,14H2,1H3
InChIKeyJJRCNJKVIDPXAX-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.78
Rot. Bonds8

About 1-butyl-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one

1-butyl-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one (PubChem CID 108631390) has the molecular formula C22H24N2O3 and a molecular weight of 364.44 g/mol. Its IUPAC name is 1-butyl-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-butyl-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
PubChem CID108631390
Molecular FormulaC22H24N2O3
Molecular Weight364.44 g/mol
Exact Mass364.18
IUPAC Name1-butyl-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(=O)CCc2ccccc2)C1c1cccnc1
InChIInChI=1S/C22H24N2O3/c1-2-3-14-24-20(17-10-7-13-23-15-17)19(21(26)22(24)27)18(25)12-11-16-8-5-4-6-9-16/h4-10,13,15,20,26H,2-3,11-12,14H2,1H3
InChIKeyJJRCNJKVIDPXAX-UHFFFAOYSA-N
XLogP3.78
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-3-(3-phenylpropanoyl)-1-(3-propan-2-yloxypropyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108631711
1-butyl-2-(3-ethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108636693
3-acetyl-4-hydroxy-1-octyl-2-pyridin-3-yl-2H-pyrrol-5-one
CID 3589786
propyl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate
CID 108724195
4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108590960
1-(4-ethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108629256
1-butyl-4-hydroxy-2-[3-(2-hydroxyethoxy)phenyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108664847
4-hydroxy-1-(3-methoxypropyl)-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108640302
4-hydroxy-1-(oxolan-2-ylmethyl)-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108630725
propan-2-yl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate
CID 108724108
1-butyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108620563
2-(4-butoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-1-propyl-2H-pyrrol-5-one
CID 108636288

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one?
The IUPAC name of 1-butyl-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one (CID 108631390) is 1-butyl-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one.
What is the SMILES notation for 1-butyl-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one?
The canonical SMILES for 1-butyl-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one is CCCCN1C(=O)C(O)=C(C(=O)CCc2ccccc2)C1c1cccnc1.
What is the InChIKey of 1-butyl-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one?
The InChIKey is JJRCNJKVIDPXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-2-3-14-24-20(17-10-7-13-23-15-17)19(21(26)22(24)27)18(25)12-11-16-8-5-4-6-9-16/h4-10,13,15,20,26H,2-3,11-12,14H2,1H3.
What are the key properties of 1-butyl-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one?
1-butyl-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one has a molecular weight of 364.44 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108631390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).