3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-phenacyl-1-oxa-9-azaspiro[4.5]decane-2,4-dione

C30H28ClNO6S — CID 90936853

About 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-phenacyl-1-oxa-9-azaspiro[4.5]decane-2,4-dione

3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-phenacyl-1-oxa-9-azaspiro[4.5]decane-2,4-dione (PubChem CID 90936853) has the molecular formula C30H28ClNO6S and a molecular weight of 566.08 g/mol. Its IUPAC name is 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-phenacyl-1-oxa-9-azaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-phenacyl-1-oxa-9-azaspiro[4.5]decane-2,4-dione
• PubChem CID: 90936853
• Molecular Formula: C30H28ClNO6S
• Molecular Weight: 566.08 g/mol
• Exact Mass: 565.13
• IUPAC Name: 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-phenacyl-1-oxa-9-azaspiro[4.5]decane-2,4-dione
• SMILES: Cc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1C(=O)OC2(CCCN(CC(=O)c3ccccc3)C2)C1=O
• InChI: InChI=1S/C30H28ClNO6S/c1-19-14-24(21-10-6-11-22(15-21)39(2,36)37)25(31)16-23(19)27-28(34)30(38-29(27)35)12-7-13-32(18-30)17-26(33)20-8-4-3-5-9-20/h3-6,8-11,14-16,27H,7,12-13,17-18H2,1-2H3
• InChIKey: XGVIPMJPAAIHIQ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 97.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.08
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-phenacyl-1-oxa-9-azaspiro[4.5]decane-2,4-dione?

The IUPAC name of 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-phenacyl-1-oxa-9-azaspiro[4.5]decane-2,4-dione (CID 90936853) is 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-phenacyl-1-oxa-9-azaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-phenacyl-1-oxa-9-azaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-phenacyl-1-oxa-9-azaspiro[4.5]decane-2,4-dione is Cc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1C(=O)OC2(CCCN(CC(=O)c3ccccc3)C2)C1=O.

What is the InChIKey of 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-phenacyl-1-oxa-9-azaspiro[4.5]decane-2,4-dione?

The InChIKey is XGVIPMJPAAIHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClNO6S/c1-19-14-24(21-10-6-11-22(15-21)39(2,36)37)25(31)16-23(19)27-28(34)30(38-29(27)35)12-7-13-32(18-30)17-26(33)20-8-4-3-5-9-20/h3-6,8-11,14-16,27H,7,12-13,17-18H2,1-2H3.

What are the key properties of 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-phenacyl-1-oxa-9-azaspiro[4.5]decane-2,4-dione?

3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-phenacyl-1-oxa-9-azaspiro[4.5]decane-2,4-dione has a molecular weight of 566.08 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-phenacyl-1-oxa-9-azaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 90936853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).