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

C27H32N2O2 — CID 90998716

IUPAC1-(4-tert-butylphenyl)-2-methyl-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
SMILESCC(=CN1CCC2(C=C(c3ccccc3)NO2)CC1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H32N2O2/c1-20(25(30)22-10-12-23(13-11-22)26(2,3)4)19-29-16-14-27(15-17-29)18-24(28-31-27)21-8-6-5-7-9-21/h5-13,18-19,28H,14-17H2,1-4H3
InChIKeyRVXVLFZVNIRZNY-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.48
Rot. Bonds4

About 1-(4-tert-butylphenyl)-2-methyl-3-(3-phenyl-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-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one (PubChem CID 90998716) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-methyl-3-(3-phenyl-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-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
PubChem CID90998716
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name1-(4-tert-butylphenyl)-2-methyl-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
SMILESCC(=CN1CCC2(C=C(c3ccccc3)NO2)CC1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H32N2O2/c1-20(25(30)22-10-12-23(13-11-22)26(2,3)4)19-29-16-14-27(15-17-29)18-24(28-31-27)21-8-6-5-7-9-21/h5-13,18-19,28H,14-17H2,1-4H3
InChIKeyRVXVLFZVNIRZNY-UHFFFAOYSA-N
XLogP5.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.48
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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Launch Full Analysis

Related Compounds

Cambridge id 5213811
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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
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1-(4-Tert-butylphenyl)-3-[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one
CID 90745080
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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-methyl-3-(3-phenyl-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-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one (CID 90998716) is 1-(4-tert-butylphenyl)-2-methyl-3-(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 1-(4-tert-butylphenyl)-2-methyl-3-(3-phenyl-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-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one is CC(=CN1CCC2(C=C(c3ccccc3)NO2)CC1)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-methyl-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one?
The InChIKey is RVXVLFZVNIRZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-20(25(30)22-10-12-23(13-11-22)26(2,3)4)19-29-16-14-27(15-17-29)18-24(28-31-27)21-8-6-5-7-9-21/h5-13,18-19,28H,14-17H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-methyl-3-(3-phenyl-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-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one has a molecular weight of 416.57 g/mol, XLogP of 5.48, 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-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one is sourced from PubChem (CID 90998716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).