ethyl 3-[4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate

C23H23NO6 — CID 108697658

IUPACethyl 3-[4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)CC)C2c2ccc(OC)cc2)c1
InChIInChI=1S/C23H23NO6/c1-4-18(25)19-20(14-9-11-17(29-3)12-10-14)24(22(27)21(19)26)16-8-6-7-15(13-16)23(28)30-5-2/h6-13,20,26H,4-5H2,1-3H3
InChIKeyWXOJDCOXOUKXBL-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.75
Rot. Bonds7

About ethyl 3-[4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate

ethyl 3-[4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate (PubChem CID 108697658) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is ethyl 3-[4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate
PubChem CID108697658
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Nameethyl 3-[4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)CC)C2c2ccc(OC)cc2)c1
InChIInChI=1S/C23H23NO6/c1-4-18(25)19-20(14-9-11-17(29-3)12-10-14)24(22(27)21(19)26)16-8-6-7-15(13-16)23(28)30-5-2/h6-13,20,26H,4-5H2,1-3H3
InChIKeyWXOJDCOXOUKXBL-UHFFFAOYSA-N
XLogP3.75
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699357
methyl 3-[4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108665703
1-(3,4-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108575948
ethyl 3-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108669421
ethyl 3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108697678
ethyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699330
ethyl 3-[(3Z)-3-[hydroxy-(3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108697639
ethyl 3-[(3E)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108697617
1-(3,5-dimethoxyphenyl)-2-(4-ethylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108682877
methyl 3-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108665725
2-(3-chloro-4-hydroxyphenyl)-4-hydroxy-1-(3-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108676463
ethyl 3-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108669417

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate?
The IUPAC name of ethyl 3-[4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate (CID 108697658) is ethyl 3-[4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate is CCOC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)CC)C2c2ccc(OC)cc2)c1.
What is the InChIKey of ethyl 3-[4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate?
The InChIKey is WXOJDCOXOUKXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-4-18(25)19-20(14-9-11-17(29-3)12-10-14)24(22(27)21(19)26)16-8-6-7-15(13-16)23(28)30-5-2/h6-13,20,26H,4-5H2,1-3H3.
What are the key properties of ethyl 3-[4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate?
ethyl 3-[4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate has a molecular weight of 409.44 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 108697658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).