1-(4-chloro-2-methylphenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione

C27H23ClN2O3 — CID 110567538

About 1-(4-chloro-2-methylphenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione

1-(4-chloro-2-methylphenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110567538) has the molecular formula C27H23ClN2O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-(4-chloro-2-methylphenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
• PubChem CID: 110567538
• Molecular Formula: C27H23ClN2O3
• Molecular Weight: 458.95 g/mol
• Exact Mass: 458.14
• IUPAC Name: 1-(4-chloro-2-methylphenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
• SMILES: COc1ccccc1C1=C(N2CCCc3ccccc32)C(=O)N(c2ccc(Cl)cc2C)C1=O
• InChI: InChI=1S/C27H23ClN2O3/c1-17-16-19(28)13-14-21(17)30-26(31)24(20-10-4-6-12-23(20)33-2)25(27(30)32)29-15-7-9-18-8-3-5-11-22(18)29/h3-6,8,10-14,16H,7,9,15H2,1-2H3
• InChIKey: XWZIDARVXGECPK-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.95
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110567538) is 1-(4-chloro-2-methylphenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.

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

The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is COc1ccccc1C1=C(N2CCCc3ccccc32)C(=O)N(c2ccc(Cl)cc2C)C1=O.

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

The InChIKey is XWZIDARVXGECPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O3/c1-17-16-19(28)13-14-21(17)30-26(31)24(20-10-4-6-12-23(20)33-2)25(27(30)32)29-15-7-9-18-8-3-5-11-22(18)29/h3-6,8,10-14,16H,7,9,15H2,1-2H3.

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

1-(4-chloro-2-methylphenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 458.95 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-2-methylphenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110567538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).