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

C23H17Cl3N2O — CID 1360001

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

(4R,7R)-7-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 1360001) has the molecular formula C23H17Cl3N2O and a molecular weight of 443.76 g/mol. Its IUPAC name is (4R,7R)-7-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4R,7R)-7-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
• PubChem CID: 1360001
• Molecular Formula: C23H17Cl3N2O
• Molecular Weight: 443.76 g/mol
• Exact Mass: 442.04
• IUPAC Name: (4R,7R)-7-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
• SMILES: CC1=C(C#N)[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1
• InChI: InChI=1S/C23H17Cl3N2O/c1-12-18(11-27)22(17-7-6-16(25)10-19(17)26)23-20(28-12)8-14(9-21(23)29)13-2-4-15(24)5-3-13/h2-7,10,14,22,28H,8-9H2,1H3/t14-,22-/m1/s1
• InChIKey: BJTDIFOZMQICIP-JLCFBVMHSA-N
• XLogP: 6.53
• TPSA: 52.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.76
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (4R,7R)-7-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 1360001) is (4R,7R)-7-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?

The canonical SMILES for (4R,7R)-7-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is CC1=C(C#N)[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1.

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

The InChIKey is BJTDIFOZMQICIP-JLCFBVMHSA-N. The full InChI is InChI=1S/C23H17Cl3N2O/c1-12-18(11-27)22(17-7-6-16(25)10-19(17)26)23-20(28-12)8-14(9-21(23)29)13-2-4-15(24)5-3-13/h2-7,10,14,22,28H,8-9H2,1H3/t14-,22-/m1/s1.

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

(4R,7R)-7-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 443.76 g/mol, XLogP of 6.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-7-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 1360001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).