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

IUPAC1-(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
SMILESCC(=CN1CCC2(C=C(c3ccc(C)cc3)NO2)CC1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=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
InChIKeyYQHMHGYBHSBBTF-UHFFFAOYSA-N
MW430.59 g/mol
LogP5.79
Rot. Bonds4

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 Name1-(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 CID91372234
Molecular FormulaC28H34N2O2
Molecular Weight430.59 g/mol
Exact Mass430.26
IUPAC Name1-(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
SMILESCC(=CN1CCC2(C=C(c3ccc(C)cc3)NO2)CC1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=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
InChIKeyYQHMHGYBHSBBTF-UHFFFAOYSA-N
XLogP5.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).