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

C29H28N2O5 — CID 108724195

IUPACpropyl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate
SMILESCCCOC(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)CCc3ccccc3)C2c2cccnc2)cc1
InChIInChI=1S/C29H28N2O5/c1-2-17-36-29(35)22-13-10-21(11-14-22)19-31-26(23-9-6-16-30-18-23)25(27(33)28(31)34)24(32)15-12-20-7-4-3-5-8-20/h3-11,13-14,16,18,26,33H,2,12,15,17,19H2,1H3
InChIKeyKZXVWTNXYAOMTL-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.75
Rot. Bonds10

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

propyl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate (PubChem CID 108724195) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is propyl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namepropyl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate
PubChem CID108724195
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Namepropyl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate
SMILESCCCOC(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)CCc3ccccc3)C2c2cccnc2)cc1
InChIInChI=1S/C29H28N2O5/c1-2-17-36-29(35)22-13-10-21(11-14-22)19-31-26(23-9-6-16-30-18-23)25(27(33)28(31)34)24(32)15-12-20-7-4-3-5-8-20/h3-11,13-14,16,18,26,33H,2,12,15,17,19H2,1H3
InChIKeyKZXVWTNXYAOMTL-UHFFFAOYSA-N
XLogP4.75
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propyl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate
CID 108724108
1-butyl-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108631390
ethyl 4-[[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate
CID 108692612
4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108590960
4-hydroxy-3-(3-phenylpropanoyl)-1-(3-propan-2-yloxypropyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108631711
1-(4-ethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108629256
3-acetyl-1-benzyl-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 3151830
4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(3-phenylpropanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108594177
propan-2-yl 4-[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate
CID 108673175
propyl 4-[[(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108724146
1-benzyl-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 5056727
propyl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108724134

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate?
The IUPAC name of propyl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate (CID 108724195) is propyl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate.
What is the SMILES notation for propyl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate?
The canonical SMILES for propyl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate is CCCOC(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)CCc3ccccc3)C2c2cccnc2)cc1.
What is the InChIKey of propyl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate?
The InChIKey is KZXVWTNXYAOMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-2-17-36-29(35)22-13-10-21(11-14-22)19-31-26(23-9-6-16-30-18-23)25(27(33)28(31)34)24(32)15-12-20-7-4-3-5-8-20/h3-11,13-14,16,18,26,33H,2,12,15,17,19H2,1H3.
What are the key properties of propyl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate?
propyl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate has a molecular weight of 484.55 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate is sourced from PubChem (CID 108724195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).