7'-tert-butyl-3,3'-bis(2,6-dichlorophenyl)spiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one

C24H18Cl4N2O4 — CID 100992520

IUPAC7'-tert-butyl-3,3'-bis(2,6-dichlorophenyl)spiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one
SMILESCC(C)(C)C1=CC2(ON=C(c3c(Cl)cccc3Cl)O2)C(=O)C2C(c3c(Cl)cccc3Cl)=NOC12
InChIInChI=1S/C24H18Cl4N2O4/c1-23(2,3)11-10-24(32-22(30-34-24)17-14(27)8-5-9-15(17)28)21(31)18-19(29-33-20(11)18)16-12(25)6-4-7-13(16)26/h4-10,18,20H,1-3H3
InChIKeyHHFFLPDRQYQYKS-UHFFFAOYSA-N
MW540.23 g/mol
LogP6.68
Rot. Bonds2

About 7'-tert-butyl-3,3'-bis(2,6-dichlorophenyl)spiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one

7'-tert-butyl-3,3'-bis(2,6-dichlorophenyl)spiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one (PubChem CID 100992520) has the molecular formula C24H18Cl4N2O4 and a molecular weight of 540.23 g/mol. Its IUPAC name is 7'-tert-butyl-3,3'-bis(2,6-dichlorophenyl)spiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one.

Molecular Properties

Compound Name7'-tert-butyl-3,3'-bis(2,6-dichlorophenyl)spiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one
PubChem CID100992520
Molecular FormulaC24H18Cl4N2O4
Molecular Weight540.23 g/mol
Exact Mass538.00
IUPAC Name7'-tert-butyl-3,3'-bis(2,6-dichlorophenyl)spiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one
SMILESCC(C)(C)C1=CC2(ON=C(c3c(Cl)cccc3Cl)O2)C(=O)C2C(c3c(Cl)cccc3Cl)=NOC12
InChIInChI=1S/C24H18Cl4N2O4/c1-23(2,3)11-10-24(32-22(30-34-24)17-14(27)8-5-9-15(17)28)21(31)18-19(29-33-20(11)18)16-12(25)6-4-7-13(16)26/h4-10,18,20H,1-3H3
InChIKeyHHFFLPDRQYQYKS-UHFFFAOYSA-N
XLogP6.68
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.23
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7'-tert-butyl-3,3'-bis(2,6-dichlorophenyl)spiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one?
The IUPAC name of 7'-tert-butyl-3,3'-bis(2,6-dichlorophenyl)spiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one (CID 100992520) is 7'-tert-butyl-3,3'-bis(2,6-dichlorophenyl)spiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one.
What is the SMILES notation for 7'-tert-butyl-3,3'-bis(2,6-dichlorophenyl)spiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one?
The canonical SMILES for 7'-tert-butyl-3,3'-bis(2,6-dichlorophenyl)spiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one is CC(C)(C)C1=CC2(ON=C(c3c(Cl)cccc3Cl)O2)C(=O)C2C(c3c(Cl)cccc3Cl)=NOC12.
What is the InChIKey of 7'-tert-butyl-3,3'-bis(2,6-dichlorophenyl)spiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one?
The InChIKey is HHFFLPDRQYQYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl4N2O4/c1-23(2,3)11-10-24(32-22(30-34-24)17-14(27)8-5-9-15(17)28)21(31)18-19(29-33-20(11)18)16-12(25)6-4-7-13(16)26/h4-10,18,20H,1-3H3.
What are the key properties of 7'-tert-butyl-3,3'-bis(2,6-dichlorophenyl)spiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one?
7'-tert-butyl-3,3'-bis(2,6-dichlorophenyl)spiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one has a molecular weight of 540.23 g/mol, XLogP of 6.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-tert-butyl-3,3'-bis(2,6-dichlorophenyl)spiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one is sourced from PubChem (CID 100992520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).