1-(4-chlorophenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione

C27H23ClN2O2 — CID 110550216

About 1-(4-chlorophenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione

1-(4-chlorophenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 110550216) has the molecular formula C27H23ClN2O2 and a molecular weight of 442.95 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
• PubChem CID: 110550216
• Molecular Formula: C27H23ClN2O2
• Molecular Weight: 442.95 g/mol
• Exact Mass: 442.14
• IUPAC Name: 1-(4-chlorophenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
• SMILES: Cc1ccc(C2=C(N3CCCc4ccccc43)C(=O)N(c3ccc(Cl)cc3)C2=O)cc1C
• InChI: InChI=1S/C27H23ClN2O2/c1-17-9-10-20(16-18(17)2)24-25(29-15-5-7-19-6-3-4-8-23(19)29)27(32)30(26(24)31)22-13-11-21(28)12-14-22/h3-4,6,8-14,16H,5,7,15H2,1-2H3
• InChIKey: JQZIDTXTPXYZGU-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.95
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?

The IUPAC name of 1-(4-chlorophenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (CID 110550216) is 1-(4-chlorophenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.

What is the SMILES notation for 1-(4-chlorophenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?

The canonical SMILES for 1-(4-chlorophenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCCc4ccccc43)C(=O)N(c3ccc(Cl)cc3)C2=O)cc1C.

What is the InChIKey of 1-(4-chlorophenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?

The InChIKey is JQZIDTXTPXYZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O2/c1-17-9-10-20(16-18(17)2)24-25(29-15-5-7-19-6-3-4-8-23(19)29)27(32)30(26(24)31)22-13-11-21(28)12-14-22/h3-4,6,8-14,16H,5,7,15H2,1-2H3.

What are the key properties of 1-(4-chlorophenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?

1-(4-chlorophenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 442.95 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110550216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).