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

C29H28N2O5 — CID 108724108

IUPACpropan-2-yl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate
SMILESCC(C)OC(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)CCc3ccccc3)C2c2cccnc2)cc1
InChIInChI=1S/C29H28N2O5/c1-19(2)36-29(35)22-13-10-21(11-14-22)18-31-26(23-9-6-16-30-17-23)25(27(33)28(31)34)24(32)15-12-20-7-4-3-5-8-20/h3-11,13-14,16-17,19,26,33H,12,15,18H2,1-2H3
InChIKeyBIOQECZJHUQBNU-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.74
Rot. Bonds9

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

propan-2-yl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate (PubChem CID 108724108) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is propan-2-yl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate
PubChem CID108724108
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Namepropan-2-yl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate
SMILESCC(C)OC(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)CCc3ccccc3)C2c2cccnc2)cc1
InChIInChI=1S/C29H28N2O5/c1-19(2)36-29(35)22-13-10-21(11-14-22)18-31-26(23-9-6-16-30-17-23)25(27(33)28(31)34)24(32)15-12-20-7-4-3-5-8-20/h3-11,13-14,16-17,19,26,33H,12,15,18H2,1-2H3
InChIKeyBIOQECZJHUQBNU-UHFFFAOYSA-N
XLogP4.74
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 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]benzoate
CID 108673175
propyl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate
CID 108724195
4-hydroxy-3-(3-phenylpropanoyl)-1-(3-propan-2-yloxypropyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108631711
4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108590960
ethyl 4-[[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate
CID 108692612
propan-2-yl 4-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate
CID 108678046
1-butyl-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108631390
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
1-(4-ethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108629256
4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108630940
4-hydroxy-1-(oxolan-2-ylmethyl)-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108630725

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate?
The IUPAC name of propan-2-yl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate (CID 108724108) is propan-2-yl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate?
The canonical SMILES for propan-2-yl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate is CC(C)OC(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)CCc3ccccc3)C2c2cccnc2)cc1.
What is the InChIKey of propan-2-yl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate?
The InChIKey is BIOQECZJHUQBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-19(2)36-29(35)22-13-10-21(11-14-22)18-31-26(23-9-6-16-30-17-23)25(27(33)28(31)34)24(32)15-12-20-7-4-3-5-8-20/h3-11,13-14,16-17,19,26,33H,12,15,18H2,1-2H3.
What are the key properties of propan-2-yl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate?
propan-2-yl 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 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate is sourced from PubChem (CID 108724108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).