7,9-ditert-butyl-3-(4-ethylphenyl)-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one

C30H35NO2 — CID 175697978

IUPAC7,9-ditert-butyl-3-(4-ethylphenyl)-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one
SMILESCCc1ccc(C2=NOC3(C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)C2c2ccccc2)cc1
InChIInChI=1S/C30H35NO2/c1-8-20-14-16-22(17-15-20)26-25(21-12-10-9-11-13-21)30(33-31-26)18-23(28(2,3)4)27(32)24(19-30)29(5,6)7/h9-19,25H,8H2,1-7H3
InChIKeyFUWGZCJIWCBVJE-UHFFFAOYSA-N
MW441.62 g/mol
LogP7.03
Rot. Bonds3

About 7,9-ditert-butyl-3-(4-ethylphenyl)-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one

7,9-ditert-butyl-3-(4-ethylphenyl)-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one (PubChem CID 175697978) has the molecular formula C30H35NO2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 7,9-ditert-butyl-3-(4-ethylphenyl)-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one.

Molecular Properties

Compound Name7,9-ditert-butyl-3-(4-ethylphenyl)-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one
PubChem CID175697978
Molecular FormulaC30H35NO2
Molecular Weight441.62 g/mol
Exact Mass441.27
IUPAC Name7,9-ditert-butyl-3-(4-ethylphenyl)-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one
SMILESCCc1ccc(C2=NOC3(C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)C2c2ccccc2)cc1
InChIInChI=1S/C30H35NO2/c1-8-20-14-16-22(17-15-20)26-25(21-12-10-9-11-13-21)30(33-31-26)18-23(28(2,3)4)27(32)24(19-30)29(5,6)7/h9-19,25H,8H2,1-7H3
InChIKeyFUWGZCJIWCBVJE-UHFFFAOYSA-N
XLogP7.03
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,9-ditert-butyl-3-(4-ethylphenyl)-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one?
The IUPAC name of 7,9-ditert-butyl-3-(4-ethylphenyl)-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one (CID 175697978) is 7,9-ditert-butyl-3-(4-ethylphenyl)-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one.
What is the SMILES notation for 7,9-ditert-butyl-3-(4-ethylphenyl)-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one?
The canonical SMILES for 7,9-ditert-butyl-3-(4-ethylphenyl)-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one is CCc1ccc(C2=NOC3(C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)C2c2ccccc2)cc1.
What is the InChIKey of 7,9-ditert-butyl-3-(4-ethylphenyl)-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one?
The InChIKey is FUWGZCJIWCBVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO2/c1-8-20-14-16-22(17-15-20)26-25(21-12-10-9-11-13-21)30(33-31-26)18-23(28(2,3)4)27(32)24(19-30)29(5,6)7/h9-19,25H,8H2,1-7H3.
What are the key properties of 7,9-ditert-butyl-3-(4-ethylphenyl)-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one?
7,9-ditert-butyl-3-(4-ethylphenyl)-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one has a molecular weight of 441.62 g/mol, XLogP of 7.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-ditert-butyl-3-(4-ethylphenyl)-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one is sourced from PubChem (CID 175697978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).