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

C26H29BrN2O2 — CID 90807238

IUPAC3-(2-bromo-4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C=CC(=O)N2CCC3(C=C(c4ccccc4)NO3)CC2)c(Br)c1
InChIInChI=1S/C26H29BrN2O2/c1-25(2,3)21-11-9-19(22(27)17-21)10-12-24(30)29-15-13-26(14-16-29)18-23(28-31-26)20-7-5-4-6-8-20/h4-12,17-18,28H,13-16H2,1-3H3
InChIKeyIYFUXUYSDQKDIM-UHFFFAOYSA-N
MW481.43 g/mol
LogP5.70
Rot. Bonds3

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

3-(2-bromo-4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one (PubChem CID 90807238) has the molecular formula C26H29BrN2O2 and a molecular weight of 481.43 g/mol. Its IUPAC name is 3-(2-bromo-4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-bromo-4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
PubChem CID90807238
Molecular FormulaC26H29BrN2O2
Molecular Weight481.43 g/mol
Exact Mass480.14
IUPAC Name3-(2-bromo-4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C=CC(=O)N2CCC3(C=C(c4ccccc4)NO3)CC2)c(Br)c1
InChIInChI=1S/C26H29BrN2O2/c1-25(2,3)21-11-9-19(22(27)17-21)10-12-24(30)29-15-13-26(14-16-29)18-23(28-31-26)20-7-5-4-6-8-20/h4-12,17-18,28H,13-16H2,1-3H3
InChIKeyIYFUXUYSDQKDIM-UHFFFAOYSA-N
XLogP5.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.43
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one
CID 91223295
2-[(4-Tert-butylphenyl)methylidene]-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)butan-1-one
CID 90748659
3-(4-Tert-butylphenyl)-3-phenyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
CID 91335421
3-(4-Tert-butylphenyl)-5-phenyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)penta-2,4-dien-1-one
CID 91339089
3-(2-Bromophenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
CID 91509415
3-(3-Bromophenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
CID 91582155

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one?
The IUPAC name of 3-(2-bromo-4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one (CID 90807238) is 3-(2-bromo-4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-bromo-4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one?
The canonical SMILES for 3-(2-bromo-4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one is CC(C)(C)c1ccc(C=CC(=O)N2CCC3(C=C(c4ccccc4)NO3)CC2)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one?
The InChIKey is IYFUXUYSDQKDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN2O2/c1-25(2,3)21-11-9-19(22(27)17-21)10-12-24(30)29-15-13-26(14-16-29)18-23(28-31-26)20-7-5-4-6-8-20/h4-12,17-18,28H,13-16H2,1-3H3.
What are the key properties of 3-(2-bromo-4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one?
3-(2-bromo-4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one has a molecular weight of 481.43 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one is sourced from PubChem (CID 90807238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).