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

C30H32N2O2S — CID 69278500

IUPAC3-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-thiophen-3-ylprop-2-en-1-one
SMILESCC(C)(C)c1ccc(C(=CC(=O)N2CCC3(CC2)CC(c2ccccc2)=NO3)c2ccsc2)cc1
InChIInChI=1S/C30H32N2O2S/c1-29(2,3)25-11-9-22(10-12-25)26(24-13-18-35-21-24)19-28(33)32-16-14-30(15-17-32)20-27(31-34-30)23-7-5-4-6-8-23/h4-13,18-19,21H,14-17,20H2,1-3H3
InChIKeyZIBOVSUZNOVJGC-UHFFFAOYSA-N
MW484.67 g/mol
LogP6.66
Rot. Bonds4

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

3-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 69278500) has the molecular formula C30H32N2O2S and a molecular weight of 484.67 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-thiophen-3-ylprop-2-en-1-one
PubChem CID69278500
Molecular FormulaC30H32N2O2S
Molecular Weight484.67 g/mol
Exact Mass484.22
IUPAC Name3-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-thiophen-3-ylprop-2-en-1-one
SMILESCC(C)(C)c1ccc(C(=CC(=O)N2CCC3(CC2)CC(c2ccccc2)=NO3)c2ccsc2)cc1
InChIInChI=1S/C30H32N2O2S/c1-29(2,3)25-11-9-22(10-12-25)26(24-13-18-35-21-24)19-28(33)32-16-14-30(15-17-32)20-27(31-34-30)23-7-5-4-6-8-23/h4-13,18-19,21H,14-17,20H2,1-3H3
InChIKeyZIBOVSUZNOVJGC-UHFFFAOYSA-N
XLogP6.66
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 56.66
H-Bond Donors ≤ 50
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 3-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-thiophen-3-ylprop-2-en-1-one (CID 69278500) is 3-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-thiophen-3-ylprop-2-en-1-one is CC(C)(C)c1ccc(C(=CC(=O)N2CCC3(CC2)CC(c2ccccc2)=NO3)c2ccsc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is ZIBOVSUZNOVJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2S/c1-29(2,3)25-11-9-22(10-12-25)26(24-13-18-35-21-24)19-28(33)32-16-14-30(15-17-32)20-27(31-34-30)23-7-5-4-6-8-23/h4-13,18-19,21H,14-17,20H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-thiophen-3-ylprop-2-en-1-one?
3-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 484.67 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 69278500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).