3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxyphenyl)-4-phenylpyrrole-2,5-dione

C27H24N2O3 — CID 110560543

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
SMILESCCOc1ccccc1N1C(=O)C(c2ccccc2)=C(N2CCc3ccccc3C2)C1=O
InChIInChI=1S/C27H24N2O3/c1-2-32-23-15-9-8-14-22(23)29-26(30)24(20-11-4-3-5-12-20)25(27(29)31)28-17-16-19-10-6-7-13-21(19)18-28/h3-15H,2,16-18H2,1H3
InChIKeyBWJPYHYVBOZEKU-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.43
Rot. Bonds5

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxyphenyl)-4-phenylpyrrole-2,5-dione

3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxyphenyl)-4-phenylpyrrole-2,5-dione (PubChem CID 110560543) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxyphenyl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
PubChem CID110560543
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
SMILESCCOc1ccccc1N1C(=O)C(c2ccccc2)=C(N2CCc3ccccc3C2)C1=O
InChIInChI=1S/C27H24N2O3/c1-2-32-23-15-9-8-14-22(23)29-26(30)24(20-11-4-3-5-12-20)25(27(29)31)28-17-16-19-10-6-7-13-21(19)18-28/h3-15H,2,16-18H2,1H3
InChIKeyBWJPYHYVBOZEKU-UHFFFAOYSA-N
XLogP4.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione
CID 110579403
3-(2,3-dihydroindol-1-yl)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110561521
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110560936
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110547239
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554996
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542726
1-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110544708
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-pentyl-4-phenylpyrrole-2,5-dione
CID 110559298
1-(3-chloro-4-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylpyrrole-2,5-dione
CID 110561641
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545041
1-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110544700
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110546284

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxyphenyl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxyphenyl)-4-phenylpyrrole-2,5-dione (CID 110560543) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxyphenyl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxyphenyl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxyphenyl)-4-phenylpyrrole-2,5-dione is CCOc1ccccc1N1C(=O)C(c2ccccc2)=C(N2CCc3ccccc3C2)C1=O.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxyphenyl)-4-phenylpyrrole-2,5-dione?
The InChIKey is BWJPYHYVBOZEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-2-32-23-15-9-8-14-22(23)29-26(30)24(20-11-4-3-5-12-20)25(27(29)31)28-17-16-19-10-6-7-13-21(19)18-28/h3-15H,2,16-18H2,1H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxyphenyl)-4-phenylpyrrole-2,5-dione?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxyphenyl)-4-phenylpyrrole-2,5-dione has a molecular weight of 424.50 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxyphenyl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110560543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).