dimethyl 4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C27H25Cl2NO6 — CID 23774951

About dimethyl 4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

dimethyl 4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 23774951) has the molecular formula C27H25Cl2NO6 and a molecular weight of 530.40 g/mol. Its IUPAC name is dimethyl 4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
• PubChem CID: 23774951
• Molecular Formula: C27H25Cl2NO6
• Molecular Weight: 530.40 g/mol
• Exact Mass: 529.11
• IUPAC Name: dimethyl 4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)C(c3ccc(OC)cc3)C2)C1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H25Cl2NO6/c1-13-21(26(32)35-3)22(17-10-7-15(28)11-19(17)29)24-20(30-13)12-18(23(25(24)31)27(33)36-4)14-5-8-16(34-2)9-6-14/h5-11,18,22-23,30H,12H2,1-4H3
• InChIKey: UZTYSRJIWULKSB-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.40
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The IUPAC name of dimethyl 4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 23774951) is dimethyl 4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

What is the SMILES notation for dimethyl 4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The canonical SMILES for dimethyl 4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is COC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)C(c3ccc(OC)cc3)C2)C1c1ccc(Cl)cc1Cl.

What is the InChIKey of dimethyl 4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The InChIKey is UZTYSRJIWULKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2NO6/c1-13-21(26(32)35-3)22(17-10-7-15(28)11-19(17)29)24-20(30-13)12-18(23(25(24)31)27(33)36-4)14-5-8-16(34-2)9-6-14/h5-11,18,22-23,30H,12H2,1-4H3.

What are the key properties of dimethyl 4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

dimethyl 4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 530.40 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 23774951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).