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

C26H32N2O2 — CID 90817541

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

2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)propan-1-one (PubChem CID 90817541) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)propan-1-one.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)propan-1-one
• PubChem CID: 90817541
• Molecular Formula: C26H32N2O2
• Molecular Weight: 404.55 g/mol
• Exact Mass: 404.25
• IUPAC Name: 2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)propan-1-one
• SMILES: CC(C(=O)N1CCC2(C=C(c3ccccc3)NO2)CC1)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C26H32N2O2/c1-19(20-10-12-22(13-11-20)25(2,3)4)24(29)28-16-14-26(15-17-28)18-23(27-30-26)21-8-6-5-7-9-21/h5-13,18-19,27H,14-17H2,1-4H3
• InChIKey: JXUZYFJGJIQTCW-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.55
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)propan-1-one (CID 90817541) is 2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)propan-1-one.

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

The canonical SMILES for 2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)propan-1-one is CC(C(=O)N1CCC2(C=C(c3ccccc3)NO2)CC1)c1ccc(C(C)(C)C)cc1.

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

The InChIKey is JXUZYFJGJIQTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-19(20-10-12-22(13-11-20)25(2,3)4)24(29)28-16-14-26(15-17-28)18-23(27-30-26)21-8-6-5-7-9-21/h5-13,18-19,27H,14-17H2,1-4H3.

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

2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)propan-1-one has a molecular weight of 404.55 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)propan-1-one is sourced from PubChem (CID 90817541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).