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

C28H34N2O2 — CID 91372234

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

1-(4-tert-butylphenyl)-2-methyl-3-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one (PubChem CID 91372234) has the molecular formula C28H34N2O2 and a molecular weight of 430.59 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-methyl-3-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)-2-methyl-3-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one
• PubChem CID: 91372234
• Molecular Formula: C28H34N2O2
• Molecular Weight: 430.59 g/mol
• Exact Mass: 430.26
• IUPAC Name: 1-(4-tert-butylphenyl)-2-methyl-3-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one
• SMILES: CC(=CN1CCC2(C=C(c3ccc(C)cc3)NO2)CC1)C(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C28H34N2O2/c1-20-6-8-22(9-7-20)25-18-28(32-29-25)14-16-30(17-15-28)19-21(2)26(31)23-10-12-24(13-11-23)27(3,4)5/h6-13,18-19,29H,14-17H2,1-5H3
• InChIKey: YQHMHGYBHSBBTF-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.59
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-2-methyl-3-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one?

The IUPAC name of 1-(4-tert-butylphenyl)-2-methyl-3-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one (CID 91372234) is 1-(4-tert-butylphenyl)-2-methyl-3-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-(4-tert-butylphenyl)-2-methyl-3-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one is CC(=CN1CCC2(C=C(c3ccc(C)cc3)NO2)CC1)C(=O)c1ccc(C(C)(C)C)cc1.

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

The InChIKey is YQHMHGYBHSBBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2/c1-20-6-8-22(9-7-20)25-18-28(32-29-25)14-16-30(17-15-28)19-21(2)26(31)23-10-12-24(13-11-23)27(3,4)5/h6-13,18-19,29H,14-17H2,1-5H3.

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

1-(4-tert-butylphenyl)-2-methyl-3-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one has a molecular weight of 430.59 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)-2-methyl-3-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one is sourced from PubChem (CID 91372234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).