1-(4-tert-butylphenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one

C27H29F3N2O3 — CID 69279812

About 1-(4-tert-butylphenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one

1-(4-tert-butylphenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one (PubChem CID 69279812) has the molecular formula C27H29F3N2O3 and a molecular weight of 486.53 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one
• PubChem CID: 69279812
• Molecular Formula: C27H29F3N2O3
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.21
• IUPAC Name: 1-(4-tert-butylphenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one
• SMILES: CC(C)(C)c1ccc(C(=O)C=CN2CCC3(CC2)CC(c2ccc(OC(F)(F)F)cc2)=NO3)cc1
• InChI: InChI=1S/C27H29F3N2O3/c1-25(2,3)21-8-4-20(5-9-21)24(33)12-15-32-16-13-26(14-17-32)18-23(31-35-26)19-6-10-22(11-7-19)34-27(28,29)30/h4-12,15H,13-14,16-18H2,1-3H3
• InChIKey: JHJITQJGQTZHHO-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one?

The IUPAC name of 1-(4-tert-butylphenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one (CID 69279812) is 1-(4-tert-butylphenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one.

What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one?

The canonical SMILES for 1-(4-tert-butylphenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one is CC(C)(C)c1ccc(C(=O)C=CN2CCC3(CC2)CC(c2ccc(OC(F)(F)F)cc2)=NO3)cc1.

What is the InChIKey of 1-(4-tert-butylphenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one?

The InChIKey is JHJITQJGQTZHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O3/c1-25(2,3)21-8-4-20(5-9-21)24(33)12-15-32-16-13-26(14-17-32)18-23(31-35-26)19-6-10-22(11-7-19)34-27(28,29)30/h4-12,15H,13-14,16-18H2,1-3H3.

What are the key properties of 1-(4-tert-butylphenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one?

1-(4-tert-butylphenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one has a molecular weight of 486.53 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one is sourced from PubChem (CID 69279812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).