methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C25H21BrClNO5 — CID 2863642

About methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2863642) has the molecular formula C25H21BrClNO5 and a molecular weight of 530.80 g/mol. Its IUPAC name is methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 2863642
• Molecular Formula: C25H21BrClNO5
• Molecular Weight: 530.80 g/mol
• Exact Mass: 529.03
• IUPAC Name: methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc2c(cc1Br)OCO2
• InChI: InChI=1S/C25H21BrClNO5/c1-12-22(25(30)31-2)23(16-9-20-21(10-17(16)26)33-11-32-20)24-18(28-12)7-14(8-19(24)29)13-3-5-15(27)6-4-13/h3-6,9-10,14,23,28H,7-8,11H2,1-2H3
• InChIKey: JPJGDYMZWKMZAG-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.80
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2863642) is methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc2c(cc1Br)OCO2.

What is the InChIKey of methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is JPJGDYMZWKMZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrClNO5/c1-12-22(25(30)31-2)23(16-9-20-21(10-17(16)26)33-11-32-20)24-18(28-12)7-14(8-19(24)29)13-3-5-15(27)6-4-13/h3-6,9-10,14,23,28H,7-8,11H2,1-2H3.

What are the key properties of methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 530.80 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2863642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).