4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile

C28H24N2O5 — CID 108668219

IUPAC4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile
SMILESCOc1cccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccc(C#N)cc2)c1OC
InChIInChI=1S/C28H24N2O5/c1-34-23-10-6-9-21(27(23)35-2)25-24(22(31)16-13-18-7-4-3-5-8-18)26(32)28(33)30(25)20-14-11-19(17-29)12-15-20/h3-12,14-15,25,32H,13,16H2,1-2H3
InChIKeyDEZYLLYCIDAEOS-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.68
Rot. Bonds8

About 4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile

4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile (PubChem CID 108668219) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is 4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile
PubChem CID108668219
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Name4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile
SMILESCOc1cccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccc(C#N)cc2)c1OC
InChIInChI=1S/C28H24N2O5/c1-34-23-10-6-9-21(27(23)35-2)25-24(22(31)16-13-18-7-4-3-5-8-18)26(32)28(33)30(25)20-14-11-19(17-29)12-15-20/h3-12,14-15,25,32H,13,16H2,1-2H3
InChIKeyDEZYLLYCIDAEOS-UHFFFAOYSA-N
XLogP4.68
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile
CID 108668132
N-[4-[4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]phenyl]acetamide
CID 108667786
4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile
CID 108668221
[3-[1-(4-cyanophenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-2-yl]phenyl] acetate
CID 108688449
1-(4-ethoxyphenyl)-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108606670
4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108637636
1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108606322
1-(3,4-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108575965
4-[4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzenesulfonamide
CID 108699545
1-(4-fluorophenyl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108647226
4-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108579595
4-hydroxy-2-(3-hydroxyphenyl)-1-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108647487

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile (CID 108668219) is 4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile is COc1cccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccc(C#N)cc2)c1OC.
What is the InChIKey of 4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile?
The InChIKey is DEZYLLYCIDAEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O5/c1-34-23-10-6-9-21(27(23)35-2)25-24(22(31)16-13-18-7-4-3-5-8-18)26(32)28(33)30(25)20-14-11-19(17-29)12-15-20/h3-12,14-15,25,32H,13,16H2,1-2H3.
What are the key properties of 4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile?
4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile has a molecular weight of 468.51 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 108668219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).