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

C25H18Cl2N2O2 — CID 110568787

IUPAC3-(2,4-dichlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylpyrrole-2,5-dione
SMILESO=C1C(c2ccc(Cl)cc2Cl)=C(N2CCc3ccccc3C2)C(=O)N1c1ccccc1
InChIInChI=1S/C25H18Cl2N2O2/c26-18-10-11-20(21(27)14-18)22-23(28-13-12-16-6-4-5-7-17(16)15-28)25(31)29(24(22)30)19-8-2-1-3-9-19/h1-11,14H,12-13,15H2
InChIKeyRASMFAGMMWTILS-UHFFFAOYSA-N
MW449.34 g/mol
LogP5.34
Rot. Bonds3

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

3-(2,4-dichlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylpyrrole-2,5-dione (PubChem CID 110568787) has the molecular formula C25H18Cl2N2O2 and a molecular weight of 449.34 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylpyrrole-2,5-dione
PubChem CID110568787
Molecular FormulaC25H18Cl2N2O2
Molecular Weight449.34 g/mol
Exact Mass448.07
IUPAC Name3-(2,4-dichlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylpyrrole-2,5-dione
SMILESO=C1C(c2ccc(Cl)cc2Cl)=C(N2CCc3ccccc3C2)C(=O)N1c1ccccc1
InChIInChI=1S/C25H18Cl2N2O2/c26-18-10-11-20(21(27)14-18)22-23(28-13-12-16-6-4-5-7-17(16)15-28)25(31)29(24(22)30)19-8-2-1-3-9-19/h1-11,14H,12-13,15H2
InChIKeyRASMFAGMMWTILS-UHFFFAOYSA-N
XLogP5.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.34
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione
CID 110568790
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110579928
1-(3-chloro-4-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylpyrrole-2,5-dione
CID 110561641
3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110569029
3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110568862
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110579543
3-(2,4-dichlorophenyl)-1-methyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110568220
3-(2,4-dichlorophenyl)-1-(2-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110568680
4-[3-(2,4-dichlorophenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110568914
1-(4-chloro-2-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545674
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566611
3-(2,4-dichlorophenyl)-1-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110568715

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dichlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylpyrrole-2,5-dione (CID 110568787) is 3-(2,4-dichlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylpyrrole-2,5-dione is O=C1C(c2ccc(Cl)cc2Cl)=C(N2CCc3ccccc3C2)C(=O)N1c1ccccc1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylpyrrole-2,5-dione?
The InChIKey is RASMFAGMMWTILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O2/c26-18-10-11-20(21(27)14-18)22-23(28-13-12-16-6-4-5-7-17(16)15-28)25(31)29(24(22)30)19-8-2-1-3-9-19/h1-11,14H,12-13,15H2.
What are the key properties of 3-(2,4-dichlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylpyrrole-2,5-dione?
3-(2,4-dichlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylpyrrole-2,5-dione has a molecular weight of 449.34 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110568787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).