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

C33H31ClN2O7 — CID 98122942

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

2-phenylethyl (4S,7R)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98122942) has the molecular formula C33H31ClN2O7 and a molecular weight of 603.07 g/mol. Its IUPAC name is 2-phenylethyl (4S,7R)-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-phenylethyl (4S,7R)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98122942
• Molecular Formula: C33H31ClN2O7
• Molecular Weight: 603.07 g/mol
• Exact Mass: 602.18
• IUPAC Name: 2-phenylethyl (4S,7R)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC
• InChI: InChI=1S/C33H31ClN2O7/c1-19-30(33(38)43-14-13-20-7-5-4-6-8-20)31(22-9-11-24(34)26(16-22)36(39)40)32-25(35-19)15-23(17-27(32)37)21-10-12-28(41-2)29(18-21)42-3/h4-12,16,18,23,31,35H,13-15,17H2,1-3H3/t23-,31-/m1/s1
• InChIKey: PTKGFBZMBKLNKL-SLGOVJDISA-N
• XLogP: 6.41
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.07
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-phenylethyl (4S,7R)-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-phenylethyl (4S,7R)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98122942) is 2-phenylethyl (4S,7R)-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-phenylethyl (4S,7R)-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-phenylethyl (4S,7R)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC.

What is the InChIKey of 2-phenylethyl (4S,7R)-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 PTKGFBZMBKLNKL-SLGOVJDISA-N. The full InChI is InChI=1S/C33H31ClN2O7/c1-19-30(33(38)43-14-13-20-7-5-4-6-8-20)31(22-9-11-24(34)26(16-22)36(39)40)32-25(35-19)15-23(17-27(32)37)21-10-12-28(41-2)29(18-21)42-3/h4-12,16,18,23,31,35H,13-15,17H2,1-3H3/t23-,31-/m1/s1.

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

2-phenylethyl (4S,7R)-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 603.07 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl (4S,7R)-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 98122942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).