3-[2-(difluoromethoxy)propanoyl]-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione

C23H29F2NO4 — CID 139477268

IUPAC3-[2-(difluoromethoxy)propanoyl]-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(C)OC(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C23H29F2NO4/c1-13-9-14(2)19(15(3)10-13)20-17(27)11-23(12-18(20)28)5-7-26(8-6-23)21(29)16(4)30-22(24)25/h9-10,16,20,22H,5-8,11-12H2,1-4H3
InChIKeyDKEOWZTZLAMPOB-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.86
Rot. Bonds4

About 3-[2-(difluoromethoxy)propanoyl]-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione

3-[2-(difluoromethoxy)propanoyl]-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 139477268) has the molecular formula C23H29F2NO4 and a molecular weight of 421.48 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)propanoyl]-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)propanoyl]-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID139477268
Molecular FormulaC23H29F2NO4
Molecular Weight421.48 g/mol
Exact Mass421.21
IUPAC Name3-[2-(difluoromethoxy)propanoyl]-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(C)OC(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C23H29F2NO4/c1-13-9-14(2)19(15(3)10-13)20-17(27)11-23(12-18(20)28)5-7-26(8-6-23)21(29)16(4)30-22(24)25/h9-10,16,20,22H,5-8,11-12H2,1-4H3
InChIKeyDKEOWZTZLAMPOB-UHFFFAOYSA-N
XLogP3.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)propanoyl]-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 3-[2-(difluoromethoxy)propanoyl]-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 139477268) is 3-[2-(difluoromethoxy)propanoyl]-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 3-[2-(difluoromethoxy)propanoyl]-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 3-[2-(difluoromethoxy)propanoyl]-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione is Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(C)OC(F)F)CC3)CC2=O)c(C)c1.
What is the InChIKey of 3-[2-(difluoromethoxy)propanoyl]-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is DKEOWZTZLAMPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2NO4/c1-13-9-14(2)19(15(3)10-13)20-17(27)11-23(12-18(20)28)5-7-26(8-6-23)21(29)16(4)30-22(24)25/h9-10,16,20,22H,5-8,11-12H2,1-4H3.
What are the key properties of 3-[2-(difluoromethoxy)propanoyl]-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
3-[2-(difluoromethoxy)propanoyl]-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 421.48 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)propanoyl]-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 139477268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).