methyl (2'S,3S,3'S,5'S)-5'-(4-chlorophenyl)-3'-(4-nitrophenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate

C26H21ClN2O6 — CID 101094622

About methyl (2'S,3S,3'S,5'S)-5'-(4-chlorophenyl)-3'-(4-nitrophenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate

methyl (2'S,3S,3'S,5'S)-5'-(4-chlorophenyl)-3'-(4-nitrophenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate (PubChem CID 101094622) has the molecular formula C26H21ClN2O6 and a molecular weight of 492.92 g/mol. Its IUPAC name is methyl (2'S,3S,3'S,5'S)-5'-(4-chlorophenyl)-3'-(4-nitrophenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

• Compound Name: methyl (2'S,3S,3'S,5'S)-5'-(4-chlorophenyl)-3'-(4-nitrophenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
• PubChem CID: 101094622
• Molecular Formula: C26H21ClN2O6
• Molecular Weight: 492.92 g/mol
• Exact Mass: 492.11
• IUPAC Name: methyl (2'S,3S,3'S,5'S)-5'-(4-chlorophenyl)-3'-(4-nitrophenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
• SMILES: COC(=O)[C@H]1N[C@@H](c2ccc(Cl)cc2)[C@]2(COc3ccccc3C2=O)[C@@H]1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H21ClN2O6/c1-34-25(31)22-21(15-8-12-18(13-9-15)29(32)33)26(23(28-22)16-6-10-17(27)11-7-16)14-35-20-5-3-2-4-19(20)24(26)30/h2-13,21-23,28H,14H2,1H3/t21-,22+,23+,26+/m1/s1
• InChIKey: FCSQXXKYYBNKRL-KSZLKVKMSA-N
• XLogP: 4.48
• TPSA: 107.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.92
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 methyl (2'S,3S,3'S,5'S)-5'-(4-chlorophenyl)-3'-(4-nitrophenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate?

The IUPAC name of methyl (2'S,3S,3'S,5'S)-5'-(4-chlorophenyl)-3'-(4-nitrophenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate (CID 101094622) is methyl (2'S,3S,3'S,5'S)-5'-(4-chlorophenyl)-3'-(4-nitrophenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate.

What is the SMILES notation for methyl (2'S,3S,3'S,5'S)-5'-(4-chlorophenyl)-3'-(4-nitrophenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate?

The canonical SMILES for methyl (2'S,3S,3'S,5'S)-5'-(4-chlorophenyl)-3'-(4-nitrophenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate is COC(=O)[C@H]1N[C@@H](c2ccc(Cl)cc2)[C@]2(COc3ccccc3C2=O)[C@@H]1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of methyl (2'S,3S,3'S,5'S)-5'-(4-chlorophenyl)-3'-(4-nitrophenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate?

The InChIKey is FCSQXXKYYBNKRL-KSZLKVKMSA-N. The full InChI is InChI=1S/C26H21ClN2O6/c1-34-25(31)22-21(15-8-12-18(13-9-15)29(32)33)26(23(28-22)16-6-10-17(27)11-7-16)14-35-20-5-3-2-4-19(20)24(26)30/h2-13,21-23,28H,14H2,1H3/t21-,22+,23+,26+/m1/s1.

What are the key properties of methyl (2'S,3S,3'S,5'S)-5'-(4-chlorophenyl)-3'-(4-nitrophenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate?

methyl (2'S,3S,3'S,5'S)-5'-(4-chlorophenyl)-3'-(4-nitrophenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 492.92 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2'S,3S,3'S,5'S)-5'-(4-chlorophenyl)-3'-(4-nitrophenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 101094622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).