ethyl (4R,7R)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C26H26ClNO4 — CID 6968188

About ethyl (4R,7R)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

ethyl (4R,7R)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6968188) has the molecular formula C26H26ClNO4 and a molecular weight of 451.95 g/mol. Its IUPAC name is ethyl (4R,7R)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R,7R)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 6968188
• Molecular Formula: C26H26ClNO4
• Molecular Weight: 451.95 g/mol
• Exact Mass: 451.16
• IUPAC Name: ethyl (4R,7R)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C26H26ClNO4/c1-4-32-26(30)23-15(2)28-21-13-18(16-8-10-20(31-3)11-9-16)14-22(29)25(21)24(23)17-6-5-7-19(27)12-17/h5-12,18,23-24H,4,13-14H2,1-3H3/t18-,23?,24+/m1/s1
• InChIKey: ROZLWYFWSHHTPT-VRMQIKBVSA-N
• XLogP: 5.49
• TPSA: 64.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.95
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (4R,7R)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6968188) is ethyl (4R,7R)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for ethyl (4R,7R)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(Cl)c1.

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

The InChIKey is ROZLWYFWSHHTPT-VRMQIKBVSA-N. The full InChI is InChI=1S/C26H26ClNO4/c1-4-32-26(30)23-15(2)28-21-13-18(16-8-10-20(31-3)11-9-16)14-22(29)25(21)24(23)17-6-5-7-19(27)12-17/h5-12,18,23-24H,4,13-14H2,1-3H3/t18-,23?,24+/m1/s1.

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

ethyl (4R,7R)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 451.95 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R,7R)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6968188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).