cyclohexyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C29H30FNO3 — CID 78445414

About cyclohexyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

cyclohexyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 78445414) has the molecular formula C29H30FNO3 and a molecular weight of 459.56 g/mol. Its IUPAC name is cyclohexyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 78445414
• Molecular Formula: C29H30FNO3
• Molecular Weight: 459.56 g/mol
• Exact Mass: 459.22
• IUPAC Name: cyclohexyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CC1=NC2=C(C(=O)CC(c3ccccc3)C2)C(c2ccc(F)cc2)C1C(=O)OC1CCCCC1
• InChI: InChI=1S/C29H30FNO3/c1-18-26(29(33)34-23-10-6-3-7-11-23)27(20-12-14-22(30)15-13-20)28-24(31-18)16-21(17-25(28)32)19-8-4-2-5-9-19/h2,4-5,8-9,12-15,21,23,26-27H,3,6-7,10-11,16-17H2,1H3
• InChIKey: RPNIYRGSSJWBOS-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 55.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.56
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The IUPAC name of cyclohexyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 78445414) is cyclohexyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

What is the SMILES notation for cyclohexyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The canonical SMILES for cyclohexyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC1=NC2=C(C(=O)CC(c3ccccc3)C2)C(c2ccc(F)cc2)C1C(=O)OC1CCCCC1.

What is the InChIKey of cyclohexyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The InChIKey is RPNIYRGSSJWBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO3/c1-18-26(29(33)34-23-10-6-3-7-11-23)27(20-12-14-22(30)15-13-20)28-24(31-18)16-21(17-25(28)32)19-8-4-2-5-9-19/h2,4-5,8-9,12-15,21,23,26-27H,3,6-7,10-11,16-17H2,1H3.

What are the key properties of cyclohexyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

cyclohexyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 459.56 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 78445414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).