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

C28H30BrNO2 — CID 175697977

IUPAC3-(4-bromophenyl)-7,9-ditert-butyl-4-phenyl-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(c1ccc(Br)cc1)C2c1ccccc1
InChIInChI=1S/C28H30BrNO2/c1-26(2,3)21-16-28(17-22(25(21)31)27(4,5)6)23(18-10-8-7-9-11-18)24(30-32-28)19-12-14-20(29)15-13-19/h7-17,23H,1-6H3
InChIKeyPKHLSDHAOHWLFW-UHFFFAOYSA-N
MW492.46 g/mol
LogP7.23
Rot. Bonds2

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

3-(4-bromophenyl)-7,9-ditert-butyl-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one (PubChem CID 175697977) has the molecular formula C28H30BrNO2 and a molecular weight of 492.46 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7,9-ditert-butyl-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-7,9-ditert-butyl-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one
PubChem CID175697977
Molecular FormulaC28H30BrNO2
Molecular Weight492.46 g/mol
Exact Mass491.15
IUPAC Name3-(4-bromophenyl)-7,9-ditert-butyl-4-phenyl-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(c1ccc(Br)cc1)C2c1ccccc1
InChIInChI=1S/C28H30BrNO2/c1-26(2,3)21-16-28(17-22(25(21)31)27(4,5)6)23(18-10-8-7-9-11-18)24(30-32-28)19-12-14-20(29)15-13-19/h7-17,23H,1-6H3
InChIKeyPKHLSDHAOHWLFW-UHFFFAOYSA-N
XLogP7.23
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7,9-ditert-butyl-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one?
The IUPAC name of 3-(4-bromophenyl)-7,9-ditert-butyl-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one (CID 175697977) is 3-(4-bromophenyl)-7,9-ditert-butyl-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one.
What is the SMILES notation for 3-(4-bromophenyl)-7,9-ditert-butyl-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one?
The canonical SMILES for 3-(4-bromophenyl)-7,9-ditert-butyl-4-phenyl-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(c1ccc(Br)cc1)C2c1ccccc1.
What is the InChIKey of 3-(4-bromophenyl)-7,9-ditert-butyl-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one?
The InChIKey is PKHLSDHAOHWLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrNO2/c1-26(2,3)21-16-28(17-22(25(21)31)27(4,5)6)23(18-10-8-7-9-11-18)24(30-32-28)19-12-14-20(29)15-13-19/h7-17,23H,1-6H3.
What are the key properties of 3-(4-bromophenyl)-7,9-ditert-butyl-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one?
3-(4-bromophenyl)-7,9-ditert-butyl-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one has a molecular weight of 492.46 g/mol, XLogP of 7.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-7,9-ditert-butyl-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one is sourced from PubChem (CID 175697977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).