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

C26H21ClN2O2 — CID 110561641

IUPAC1-(3-chloro-4-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylpyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(c3ccccc3)=C(N3CCc4ccccc4C3)C2=O)cc1Cl
InChIInChI=1S/C26H21ClN2O2/c1-17-11-12-21(15-22(17)27)29-25(30)23(19-8-3-2-4-9-19)24(26(29)31)28-14-13-18-7-5-6-10-20(18)16-28/h2-12,15H,13-14,16H2,1H3
InChIKeyZSCAFWUTONOGCS-UHFFFAOYSA-N
MW428.92 g/mol
LogP4.99
Rot. Bonds3

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

1-(3-chloro-4-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylpyrrole-2,5-dione (PubChem CID 110561641) has the molecular formula C26H21ClN2O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylpyrrole-2,5-dione
PubChem CID110561641
Molecular FormulaC26H21ClN2O2
Molecular Weight428.92 g/mol
Exact Mass428.13
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylpyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(c3ccccc3)=C(N3CCc4ccccc4C3)C2=O)cc1Cl
InChIInChI=1S/C26H21ClN2O2/c1-17-11-12-21(15-22(17)27)29-25(30)23(19-8-3-2-4-9-19)24(26(29)31)28-14-13-18-7-5-6-10-20(18)16-28/h2-12,15H,13-14,16H2,1H3
InChIKeyZSCAFWUTONOGCS-UHFFFAOYSA-N
XLogP4.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.99
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-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110560936
3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110569029
1-(4-chloro-2-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545674
3-(2,4-dichlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylpyrrole-2,5-dione
CID 110568787
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110579928
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545041
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110571504
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110544859
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110579543
1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110550566
1-(3,4-dimethylphenyl)-3-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110560778
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110560543

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylpyrrole-2,5-dione (CID 110561641) is 1-(3-chloro-4-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylpyrrole-2,5-dione is Cc1ccc(N2C(=O)C(c3ccccc3)=C(N3CCc4ccccc4C3)C2=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylpyrrole-2,5-dione?
The InChIKey is ZSCAFWUTONOGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O2/c1-17-11-12-21(15-22(17)27)29-25(30)23(19-8-3-2-4-9-19)24(26(29)31)28-14-13-18-7-5-6-10-20(18)16-28/h2-12,15H,13-14,16H2,1H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylpyrrole-2,5-dione?
1-(3-chloro-4-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylpyrrole-2,5-dione has a molecular weight of 428.92 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110561641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).