(4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C25H23ClN2O2 — CID 1110618

About (4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

(4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 1110618) has the molecular formula C25H23ClN2O2 and a molecular weight of 418.92 g/mol. Its IUPAC name is (4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
• PubChem CID: 1110618
• Molecular Formula: C25H23ClN2O2
• Molecular Weight: 418.92 g/mol
• Exact Mass: 418.14
• IUPAC Name: (4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
• SMILES: CCOc1ccccc1[C@H]1C(C#N)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2
• InChI: InChI=1S/C25H23ClN2O2/c1-3-30-23-7-5-4-6-19(23)24-20(14-27)15(2)28-21-12-17(13-22(29)25(21)24)16-8-10-18(26)11-9-16/h4-11,17,24,28H,3,12-13H2,1-2H3/t17-,24+/m1/s1
• InChIKey: OLMUTGLTTMFXCT-OSPHWJPCSA-N
• XLogP: 5.62
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.92
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?

The IUPAC name of (4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 1110618) is (4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

What is the SMILES notation for (4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?

The canonical SMILES for (4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is CCOc1ccccc1[C@H]1C(C#N)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2.

What is the InChIKey of (4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?

The InChIKey is OLMUTGLTTMFXCT-OSPHWJPCSA-N. The full InChI is InChI=1S/C25H23ClN2O2/c1-3-30-23-7-5-4-6-19(23)24-20(14-27)15(2)28-21-12-17(13-22(29)25(21)24)16-8-10-18(26)11-9-16/h4-11,17,24,28H,3,12-13H2,1-2H3/t17-,24+/m1/s1.

What are the key properties of (4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?

(4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 418.92 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 1110618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).