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

C30H38N2O2 — CID 90745080

IUPAC1-(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
SMILESCC(C)(C)c1ccc(C(=O)C=CN2CCC3(C=C(c4ccc(C(C)(C)C)cc4)NO3)CC2)cc1
InChIInChI=1S/C30H38N2O2/c1-28(2,3)24-11-7-22(8-12-24)26-21-30(34-31-26)16-19-32(20-17-30)18-15-27(33)23-9-13-25(14-10-23)29(4,5)6/h7-15,18,21,31H,16-17,19-20H2,1-6H3
InChIKeyRPURLPCPIUSZKA-UHFFFAOYSA-N
MW458.65 g/mol
LogP6.39
Rot. Bonds4

About 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

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 (PubChem CID 90745080) has the molecular formula C30H38N2O2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID90745080
Molecular FormulaC30H38N2O2
Molecular Weight458.65 g/mol
Exact Mass458.29
IUPAC Name1-(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
SMILESCC(C)(C)c1ccc(C(=O)C=CN2CCC3(C=C(c4ccc(C(C)(C)C)cc4)NO3)CC2)cc1
InChIInChI=1S/C30H38N2O2/c1-28(2,3)24-11-7-22(8-12-24)26-21-30(34-31-26)16-19-32(20-17-30)18-15-27(33)23-9-13-25(14-10-23)29(4,5)6/h7-15,18,21,31H,16-17,19-20H2,1-6H3
InChIKeyRPURLPCPIUSZKA-UHFFFAOYSA-N
XLogP6.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 56.39
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
(Z)-1-(4-methylphenyl)-3-phenyl-3-piperidin-1-ylprop-2-en-1-one
CID 6373216
3-(3-Phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 90897322
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
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
2-(4-Tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)propan-1-one
CID 90817541
3-(4-Tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)propan-1-one
CID 90927298
1-(4-Pentylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
CID 90949268
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
(4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-2H-1,2-oxazol-3-yl]phenyl]methanone
CID 91052979

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(C(=O)C=CN2CCC3(C=C(c4ccc(C(C)(C)C)cc4)NO3)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is RPURLPCPIUSZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O2/c1-28(2,3)24-11-7-22(8-12-24)26-21-30(34-31-26)16-19-32(20-17-30)18-15-27(33)23-9-13-25(14-10-23)29(4,5)6/h7-15,18,21,31H,16-17,19-20H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 458.65 g/mol, XLogP of 6.39, 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-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one is sourced from PubChem (CID 90745080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).