propyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate

C25H27NO5 — CID 108678201

IUPACpropyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate
SMILESCCCOC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccccc2)c1
InChIInChI=1S/C25H27NO5/c1-5-14-31-24(30)17-12-9-13-18(15-17)26-20(16-10-7-6-8-11-16)19(21(27)23(26)29)22(28)25(2,3)4/h6-13,15,20,27H,5,14H2,1-4H3
InChIKeyWSHHSHWXYYJXHT-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.77
Rot. Bonds6

About propyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate

propyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate (PubChem CID 108678201) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is propyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate
PubChem CID108678201
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Namepropyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate
SMILESCCCOC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccccc2)c1
InChIInChI=1S/C25H27NO5/c1-5-14-31-24(30)17-12-9-13-18(15-17)26-20(16-10-7-6-8-11-16)19(21(27)23(26)29)22(28)25(2,3)4/h6-13,15,20,27H,5,14H2,1-4H3
InChIKeyWSHHSHWXYYJXHT-UHFFFAOYSA-N
XLogP4.77
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propyl 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate
CID 108678374
ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108682093
ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108685218
propyl 3-[(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678210
propyl 3-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678159
propyl 3-[(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678177
ethyl 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699265
propyl 3-[(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678184
propyl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678183
propyl 3-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673284
propyl 3-[(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678215
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-phenyl-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108586506

Frequently Asked Questions

What is the IUPAC name of propyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate?
The IUPAC name of propyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate (CID 108678201) is propyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for propyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for propyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate is CCCOC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccccc2)c1.
What is the InChIKey of propyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate?
The InChIKey is WSHHSHWXYYJXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-5-14-31-24(30)17-12-9-13-18(15-17)26-20(16-10-7-6-8-11-16)19(21(27)23(26)29)22(28)25(2,3)4/h6-13,15,20,27H,5,14H2,1-4H3.
What are the key properties of propyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate?
propyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate has a molecular weight of 421.49 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 108678201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).