cyclohexyl (4R,7S)-7-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C29H30ClNO4 — CID 51389462

About cyclohexyl (4R,7S)-7-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

cyclohexyl (4R,7S)-7-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51389462) has the molecular formula C29H30ClNO4 and a molecular weight of 492.02 g/mol. Its IUPAC name is cyclohexyl (4R,7S)-7-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (4R,7S)-7-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 51389462
• Molecular Formula: C29H30ClNO4
• Molecular Weight: 492.02 g/mol
• Exact Mass: 491.19
• IUPAC Name: cyclohexyl (4R,7S)-7-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1
• InChI: InChI=1S/C29H30ClNO4/c1-17-26(29(34)35-23-8-3-2-4-9-23)27(19-6-5-7-22(32)14-19)28-24(31-17)15-20(16-25(28)33)18-10-12-21(30)13-11-18/h5-7,10-14,20,23,27,31-32H,2-4,8-9,15-16H2,1H3/t20-,27-/m0/s1
• InChIKey: CHDLRQNXTGFNAS-DCFHFQCYSA-N
• XLogP: 6.28
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.02
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of cyclohexyl (4R,7S)-7-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51389462) is cyclohexyl (4R,7S)-7-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for cyclohexyl (4R,7S)-7-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1.

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

The InChIKey is CHDLRQNXTGFNAS-DCFHFQCYSA-N. The full InChI is InChI=1S/C29H30ClNO4/c1-17-26(29(34)35-23-8-3-2-4-9-23)27(19-6-5-7-22(32)14-19)28-24(31-17)15-20(16-25(28)33)18-10-12-21(30)13-11-18/h5-7,10-14,20,23,27,31-32H,2-4,8-9,15-16H2,1H3/t20-,27-/m0/s1.

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

cyclohexyl (4R,7S)-7-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 492.02 g/mol, XLogP of 6.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (4R,7S)-7-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51389462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).