methyl 3-[2-(4-ethylphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate

C29H27NO5 — CID 108683503

IUPACmethyl 3-[2-(4-ethylphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate
SMILESCCc1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C29H27NO5/c1-3-19-12-15-21(16-13-19)26-25(24(31)17-14-20-8-5-4-6-9-20)27(32)28(33)30(26)23-11-7-10-22(18-23)29(34)35-2/h4-13,15-16,18,26,32H,3,14,17H2,1-2H3
InChIKeyHRPSHBLTCUMTRM-UHFFFAOYSA-N
MW469.54 g/mol
LogP5.14
Rot. Bonds8

About methyl 3-[2-(4-ethylphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate

methyl 3-[2-(4-ethylphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate (PubChem CID 108683503) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is methyl 3-[2-(4-ethylphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-ethylphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate
PubChem CID108683503
Molecular FormulaC29H27NO5
Molecular Weight469.54 g/mol
Exact Mass469.19
IUPAC Namemethyl 3-[2-(4-ethylphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate
SMILESCCc1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C29H27NO5/c1-3-19-12-15-21(16-13-19)26-25(24(31)17-14-20-8-5-4-6-9-20)27(32)28(33)30(26)23-11-7-10-22(18-23)29(34)35-2/h4-13,15-16,18,26,32H,3,14,17H2,1-2H3
InChIKeyHRPSHBLTCUMTRM-UHFFFAOYSA-N
XLogP5.14
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108637636
methyl 3-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108683512
1-(3-fluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108616407
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-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108575965
1-(3-ethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108720141
methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683468
ethyl 3-[4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate
CID 108697658
4-hydroxy-2-(3-hydroxyphenyl)-1-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108647487
1-(4-ethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108629256
2-(4-fluorophenyl)-4-hydroxy-3-(3-phenylpropanoyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108679422
1-(3,5-dimethoxyphenyl)-2-(4-ethylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108682877

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-ethylphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate?
The IUPAC name of methyl 3-[2-(4-ethylphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate (CID 108683503) is methyl 3-[2-(4-ethylphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[2-(4-ethylphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 3-[2-(4-ethylphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate is CCc1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 3-[2-(4-ethylphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate?
The InChIKey is HRPSHBLTCUMTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO5/c1-3-19-12-15-21(16-13-19)26-25(24(31)17-14-20-8-5-4-6-9-20)27(32)28(33)30(26)23-11-7-10-22(18-23)29(34)35-2/h4-13,15-16,18,26,32H,3,14,17H2,1-2H3.
What are the key properties of methyl 3-[2-(4-ethylphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate?
methyl 3-[2-(4-ethylphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate has a molecular weight of 469.54 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-ethylphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 108683503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).