2-phenoxyethyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C32H27ClN2O8 — CID 98121651

About 2-phenoxyethyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-phenoxyethyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98121651) has the molecular formula C32H27ClN2O8 and a molecular weight of 603.03 g/mol. Its IUPAC name is 2-phenoxyethyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenoxyethyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98121651
• Molecular Formula: C32H27ClN2O8
• Molecular Weight: 603.03 g/mol
• Exact Mass: 602.15
• IUPAC Name: 2-phenoxyethyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1
• InChI: InChI=1S/C32H27ClN2O8/c1-18-29(32(37)41-12-11-40-22-5-3-2-4-6-22)30(23-15-27-28(43-17-42-27)16-25(23)35(38)39)31-24(34-18)13-20(14-26(31)36)19-7-9-21(33)10-8-19/h2-10,15-16,20,30,34H,11-14,17H2,1H3/t20-,30-/m1/s1
• InChIKey: HMSLXYWQUMROCC-PRAQEBQASA-N
• XLogP: 5.96
• TPSA: 126.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.03
LogP ≤ 5	5.96
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-phenoxyethyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-phenoxyethyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98121651) is 2-phenoxyethyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-phenoxyethyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1.

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

The InChIKey is HMSLXYWQUMROCC-PRAQEBQASA-N. The full InChI is InChI=1S/C32H27ClN2O8/c1-18-29(32(37)41-12-11-40-22-5-3-2-4-6-22)30(23-15-27-28(43-17-42-27)16-25(23)35(38)39)31-24(34-18)13-20(14-26(31)36)19-7-9-21(33)10-8-19/h2-10,15-16,20,30,34H,11-14,17H2,1H3/t20-,30-/m1/s1.

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

2-phenoxyethyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 603.03 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxyethyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98121651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).