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

C28H26N2O5 — CID 108673175

IUPACpropan-2-yl 4-[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate
SMILESCC(C)OC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)CCc3ccccc3)C2c2cccnc2)cc1
InChIInChI=1S/C28H26N2O5/c1-18(2)35-28(34)20-11-13-22(14-12-20)30-25(21-9-6-16-29-17-21)24(26(32)27(30)33)23(31)15-10-19-7-4-3-5-8-19/h3-9,11-14,16-18,25,32H,10,15H2,1-2H3
InChIKeyRNUMQICABJCJMA-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.75
Rot. Bonds8

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

propan-2-yl 4-[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate (PubChem CID 108673175) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 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]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate
PubChem CID108673175
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Namepropan-2-yl 4-[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate
SMILESCC(C)OC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)CCc3ccccc3)C2c2cccnc2)cc1
InChIInChI=1S/C28H26N2O5/c1-18(2)35-28(34)20-11-13-22(14-12-20)30-25(21-9-6-16-29-17-21)24(26(32)27(30)33)23(31)15-10-19-7-4-3-5-8-19/h3-9,11-14,16-18,25,32H,10,15H2,1-2H3
InChIKeyRNUMQICABJCJMA-UHFFFAOYSA-N
XLogP4.75
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.75
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]benzoate with MolForge

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Related Compounds

propan-2-yl 4-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate
CID 108678046
propan-2-yl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate
CID 108724108
1-(4-ethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108629256
4-hydroxy-3-(3-phenylpropanoyl)-1-(3-propan-2-yloxypropyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108631711
propan-2-yl 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673110
propyl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate
CID 108724195
propan-2-yl 3-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate
CID 108673244
1-butyl-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108631390
4-hydroxy-1-(oxolan-2-ylmethyl)-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108630725
propan-2-yl 4-[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673151
4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108720402
1-(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108628981

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]benzoate?
The IUPAC name of propan-2-yl 4-[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate (CID 108673175) is propan-2-yl 4-[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]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]benzoate?
The canonical SMILES for propan-2-yl 4-[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate is CC(C)OC(=O)c1ccc(N2C(=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]benzoate?
The InChIKey is RNUMQICABJCJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-18(2)35-28(34)20-11-13-22(14-12-20)30-25(21-9-6-16-29-17-21)24(26(32)27(30)33)23(31)15-10-19-7-4-3-5-8-19/h3-9,11-14,16-18,25,32H,10,15H2,1-2H3.
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]benzoate?
propan-2-yl 4-[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate has a molecular weight of 470.53 g/mol, XLogP of 4.75, 8 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]benzoate is sourced from PubChem (CID 108673175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).