cyclohexyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

C23H26BrNO3 — CID 4118899

About cyclohexyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

cyclohexyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4118899) has the molecular formula C23H26BrNO3 and a molecular weight of 444.37 g/mol. Its IUPAC name is cyclohexyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 4118899
• Molecular Formula: C23H26BrNO3
• Molecular Weight: 444.37 g/mol
• Exact Mass: 443.11
• IUPAC Name: cyclohexyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCCC2)C(c2ccc(Br)cc2)C2C(=O)CCC=C2N1
• InChI: InChI=1S/C23H26BrNO3/c1-14-20(23(27)28-17-6-3-2-4-7-17)21(15-10-12-16(24)13-11-15)22-18(25-14)8-5-9-19(22)26/h8,10-13,17,21-22,25H,2-7,9H2,1H3
• InChIKey: HTDAJLRANPSTJU-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.37
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of cyclohexyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (CID 4118899) is cyclohexyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for cyclohexyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for cyclohexyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2ccc(Br)cc2)C2C(=O)CCC=C2N1.

What is the InChIKey of cyclohexyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is HTDAJLRANPSTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrNO3/c1-14-20(23(27)28-17-6-3-2-4-7-17)21(15-10-12-16(24)13-11-15)22-18(25-14)8-5-9-19(22)26/h8,10-13,17,21-22,25H,2-7,9H2,1H3.

What are the key properties of cyclohexyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?

cyclohexyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 444.37 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4118899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).