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

C26H30N2O2 — CID 90790867

IUPAC1-(4-tert-butylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C(=O)C=CN2CCC3(C=C(c4ccccc4)NO3)CC2)cc1
InChIInChI=1S/C26H30N2O2/c1-25(2,3)22-11-9-21(10-12-22)24(29)13-16-28-17-14-26(15-18-28)19-23(27-30-26)20-7-5-4-6-8-20/h4-13,16,19,27H,14-15,17-18H2,1-3H3
InChIKeyBMEVJTQYYYYTIC-UHFFFAOYSA-N
MW402.54 g/mol
LogP5.09
Rot. Bonds4

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

1-(4-tert-butylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one (PubChem CID 90790867) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-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)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
PubChem CID90790867
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name1-(4-tert-butylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C(=O)C=CN2CCC3(C=C(c4ccccc4)NO3)CC2)cc1
InChIInChI=1S/C26H30N2O2/c1-25(2,3)22-11-9-21(10-12-22)24(29)13-16-28-17-14-26(15-18-28)19-23(27-30-26)20-7-5-4-6-8-20/h4-13,16,19,27H,14-15,17-18H2,1-3H3
InChIKeyBMEVJTQYYYYTIC-UHFFFAOYSA-N
XLogP5.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.09
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
CID 5718747
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3-(3-Phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
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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
2-[(4-Tert-butylphenyl)methylidene]-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)butan-1-one
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2-(4-Tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)propan-1-one
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CID 90927298
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1-(4-Butylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
CID 90959092
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-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)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one (CID 90790867) is 1-(4-tert-butylphenyl)-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)-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)-3-(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(=O)C=CN2CCC3(C=C(c4ccccc4)NO3)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one?
The InChIKey is BMEVJTQYYYYTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-25(2,3)22-11-9-21(10-12-22)24(29)13-16-28-17-14-26(15-18-28)19-23(27-30-26)20-7-5-4-6-8-20/h4-13,16,19,27H,14-15,17-18H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one?
1-(4-tert-butylphenyl)-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 402.54 g/mol, XLogP of 5.09, 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)-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 90790867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).