2-methoxyethyl (4R,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C28H29ClN2O8 — CID 98122495

About 2-methoxyethyl (4R,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-methoxyethyl (4R,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98122495) has the molecular formula C28H29ClN2O8 and a molecular weight of 557.00 g/mol. Its IUPAC name is 2-methoxyethyl (4R,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (4R,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98122495
• Molecular Formula: C28H29ClN2O8
• Molecular Weight: 557.00 g/mol
• Exact Mass: 556.16
• IUPAC Name: 2-methoxyethyl (4R,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C28H29ClN2O8/c1-15-25(28(33)39-10-9-36-2)26(17-5-7-19(29)21(12-17)31(34)35)27-20(30-15)11-18(13-22(27)32)16-6-8-23(37-3)24(14-16)38-4/h5-8,12,14,18,26,30H,9-11,13H2,1-4H3/t18-,26-/m0/s1
• InChIKey: GISPTWUKSWFRMN-QYBDOPJKSA-N
• XLogP: 4.82
• TPSA: 126.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.00
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4R,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-methoxyethyl (4R,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98122495) is 2-methoxyethyl (4R,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for 2-methoxyethyl (4R,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for 2-methoxyethyl (4R,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1.

What is the InChIKey of 2-methoxyethyl (4R,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is GISPTWUKSWFRMN-QYBDOPJKSA-N. The full InChI is InChI=1S/C28H29ClN2O8/c1-15-25(28(33)39-10-9-36-2)26(17-5-7-19(29)21(12-17)31(34)35)27-20(30-15)11-18(13-22(27)32)16-6-8-23(37-3)24(14-16)38-4/h5-8,12,14,18,26,30H,9-11,13H2,1-4H3/t18-,26-/m0/s1.

What are the key properties of 2-methoxyethyl (4R,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

2-methoxyethyl (4R,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 557.00 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (4R,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98122495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).