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

C28H31NO2 — CID 175697937

IUPAC7,9-ditert-butyl-3,4-diphenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one
SMILESCC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)ON=C(c1ccccc1)C2c1ccccc1
InChIInChI=1S/C28H31NO2/c1-26(2,3)21-17-28(18-22(25(21)30)27(4,5)6)23(19-13-9-7-10-14-19)24(29-31-28)20-15-11-8-12-16-20/h7-18,23H,1-6H3
InChIKeyZXVUMJUHRLLUTK-UHFFFAOYSA-N
MW413.56 g/mol
LogP6.47
Rot. Bonds2

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

7,9-ditert-butyl-3,4-diphenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one (PubChem CID 175697937) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 7,9-ditert-butyl-3,4-diphenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one.

Molecular Properties

Compound Name7,9-ditert-butyl-3,4-diphenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one
PubChem CID175697937
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Name7,9-ditert-butyl-3,4-diphenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one
SMILESCC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)ON=C(c1ccccc1)C2c1ccccc1
InChIInChI=1S/C28H31NO2/c1-26(2,3)21-17-28(18-22(25(21)30)27(4,5)6)23(19-13-9-7-10-14-19)24(29-31-28)20-15-11-8-12-16-20/h7-18,23H,1-6H3
InChIKeyZXVUMJUHRLLUTK-UHFFFAOYSA-N
XLogP6.47
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 56.47
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-diphenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one?
The IUPAC name of 7,9-ditert-butyl-3,4-diphenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one (CID 175697937) is 7,9-ditert-butyl-3,4-diphenyl-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-diphenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one?
The canonical SMILES for 7,9-ditert-butyl-3,4-diphenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one is CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)ON=C(c1ccccc1)C2c1ccccc1.
What is the InChIKey of 7,9-ditert-butyl-3,4-diphenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one?
The InChIKey is ZXVUMJUHRLLUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO2/c1-26(2,3)21-17-28(18-22(25(21)30)27(4,5)6)23(19-13-9-7-10-14-19)24(29-31-28)20-15-11-8-12-16-20/h7-18,23H,1-6H3.
What are the key properties of 7,9-ditert-butyl-3,4-diphenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one?
7,9-ditert-butyl-3,4-diphenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one has a molecular weight of 413.56 g/mol, XLogP of 6.47, 2 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-diphenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one is sourced from PubChem (CID 175697937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).