ethyl 4-[[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]methyl]benzoate

C25H27NO5 — CID 108694483

IUPACethyl 4-[[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)CC(C)C)C2c2ccccc2)cc1
InChIInChI=1S/C25H27NO5/c1-4-31-25(30)19-12-10-17(11-13-19)15-26-22(18-8-6-5-7-9-18)21(23(28)24(26)29)20(27)14-16(2)3/h5-13,16,22,28H,4,14-15H2,1-3H3
InChIKeyJKHCQJAFCQRKNN-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.37
Rot. Bonds8

About ethyl 4-[[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]methyl]benzoate

ethyl 4-[[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]methyl]benzoate (PubChem CID 108694483) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is ethyl 4-[[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]methyl]benzoate
PubChem CID108694483
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Nameethyl 4-[[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)CC(C)C)C2c2ccccc2)cc1
InChIInChI=1S/C25H27NO5/c1-4-31-25(30)19-12-10-17(11-13-19)15-26-22(18-8-6-5-7-9-18)21(23(28)24(26)29)20(27)14-16(2)3/h5-13,16,22,28H,4,14-15H2,1-3H3
InChIKeyJKHCQJAFCQRKNN-UHFFFAOYSA-N
XLogP4.37
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 4692036
ethyl 4-[4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108682011
1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108583299
1-(4-ethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108638384
4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108599242
1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108605525
ethyl 4-[[4-hydroxy-2-(4-hydroxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
CID 108708249
propyl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate
CID 108724195
1-benzyl-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 43860013
4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108630940

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]methyl]benzoate (CID 108694483) is ethyl 4-[[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]methyl]benzoate is CCOC(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)CC(C)C)C2c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]methyl]benzoate?
The InChIKey is JKHCQJAFCQRKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-4-31-25(30)19-12-10-17(11-13-19)15-26-22(18-8-6-5-7-9-18)21(23(28)24(26)29)20(27)14-16(2)3/h5-13,16,22,28H,4,14-15H2,1-3H3.
What are the key properties of ethyl 4-[[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]methyl]benzoate?
ethyl 4-[[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]methyl]benzoate has a molecular weight of 421.49 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]methyl]benzoate is sourced from PubChem (CID 108694483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).