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

C25H27NO5 — CID 108678374

IUPACpropyl 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccccc2)cc1
InChIInChI=1S/C25H27NO5/c1-5-15-31-24(30)17-11-13-18(14-12-17)26-20(16-9-7-6-8-10-16)19(21(27)23(26)29)22(28)25(2,3)4/h6-14,20,27H,5,15H2,1-4H3
InChIKeyHGRCCFMNZOPCQV-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.77
Rot. Bonds6

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

propyl 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate (PubChem CID 108678374) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is propyl 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate
PubChem CID108678374
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Namepropyl 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccccc2)cc1
InChIInChI=1S/C25H27NO5/c1-5-15-31-24(30)17-11-13-18(14-12-17)26-20(16-9-7-6-8-10-16)19(21(27)23(26)29)22(28)25(2,3)4/h6-14,20,27H,5,15H2,1-4H3
InChIKeyHGRCCFMNZOPCQV-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 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate
CID 108678201
ethyl 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699265
1-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108638973
propyl 4-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate
CID 108708690
4-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)benzoic acid
CID 666307
propyl 4-[(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678368
2-[4-[3-(2,2-dimethylpropanoyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid
CID 108683567
ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108682093
propyl 4-[3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate
CID 108673510
propyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108714077
methyl 4-hydroxy-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 54736162
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 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate?
The IUPAC name of propyl 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate (CID 108678374) is propyl 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for propyl 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for propyl 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate is CCCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccccc2)cc1.
What is the InChIKey of propyl 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate?
The InChIKey is HGRCCFMNZOPCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-5-15-31-24(30)17-11-13-18(14-12-17)26-20(16-9-7-6-8-10-16)19(21(27)23(26)29)22(28)25(2,3)4/h6-14,20,27H,5,15H2,1-4H3.
What are the key properties of propyl 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate?
propyl 4-[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 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 108678374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).