3,3'-bis(2,6-dichlorophenyl)-7'a-methoxyspiro[1,4,2-dioxazole-5,6'-3aH-1,2-benzoxazole]-7'-one

C21H12Cl4N2O5 — CID 100992519

IUPAC3,3'-bis(2,6-dichlorophenyl)-7'a-methoxyspiro[1,4,2-dioxazole-5,6'-3aH-1,2-benzoxazole]-7'-one
SMILESCOC12ON=C(c3c(Cl)cccc3Cl)C1C=CC1(ON=C(c3c(Cl)cccc3Cl)O1)C2=O
InChIInChI=1S/C21H12Cl4N2O5/c1-29-21-10(17(26-32-21)15-11(22)4-2-5-12(15)23)8-9-20(19(21)28)30-18(27-31-20)16-13(24)6-3-7-14(16)25/h2-10H,1H3
InChIKeyWMFZWWFKPDNUKB-UHFFFAOYSA-N
MW514.15 g/mol
LogP5.24
Rot. Bonds3

About 3,3'-bis(2,6-dichlorophenyl)-7'a-methoxyspiro[1,4,2-dioxazole-5,6'-3aH-1,2-benzoxazole]-7'-one

3,3'-bis(2,6-dichlorophenyl)-7'a-methoxyspiro[1,4,2-dioxazole-5,6'-3aH-1,2-benzoxazole]-7'-one (PubChem CID 100992519) has the molecular formula C21H12Cl4N2O5 and a molecular weight of 514.15 g/mol. Its IUPAC name is 3,3'-bis(2,6-dichlorophenyl)-7'a-methoxyspiro[1,4,2-dioxazole-5,6'-3aH-1,2-benzoxazole]-7'-one.

Molecular Properties

Compound Name3,3'-bis(2,6-dichlorophenyl)-7'a-methoxyspiro[1,4,2-dioxazole-5,6'-3aH-1,2-benzoxazole]-7'-one
PubChem CID100992519
Molecular FormulaC21H12Cl4N2O5
Molecular Weight514.15 g/mol
Exact Mass511.95
IUPAC Name3,3'-bis(2,6-dichlorophenyl)-7'a-methoxyspiro[1,4,2-dioxazole-5,6'-3aH-1,2-benzoxazole]-7'-one
SMILESCOC12ON=C(c3c(Cl)cccc3Cl)C1C=CC1(ON=C(c3c(Cl)cccc3Cl)O1)C2=O
InChIInChI=1S/C21H12Cl4N2O5/c1-29-21-10(17(26-32-21)15-11(22)4-2-5-12(15)23)8-9-20(19(21)28)30-18(27-31-20)16-13(24)6-3-7-14(16)25/h2-10H,1H3
InChIKeyWMFZWWFKPDNUKB-UHFFFAOYSA-N
XLogP5.24
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.15
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
3-(2,6-dichlorophenyl)-5-[(4S,5S)-3-(2,6-dichlorophenyl)-5-methoxy-4,5-dihydro-1,2-oxazol-4-yl]-5-phenyl-1,4,2-dioxazole
CID 21780127
3-(2,6-Dichlorophenyl)-4-phenylmethoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one
CID 11383216
3-(2,6-dichlorophenyl)-5-[(4R,5R)-3-(2,6-dichlorophenyl)-5-methoxy-4,5-dihydro-1,2-oxazol-4-yl]-5-phenyl-1,4,2-dioxazole
CID 14913960
3,3'-Bis(2,6-dichlorophenyl)-7'-methylspiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one
CID 100992521

Frequently Asked Questions

What is the IUPAC name of 3,3'-bis(2,6-dichlorophenyl)-7'a-methoxyspiro[1,4,2-dioxazole-5,6'-3aH-1,2-benzoxazole]-7'-one?
The IUPAC name of 3,3'-bis(2,6-dichlorophenyl)-7'a-methoxyspiro[1,4,2-dioxazole-5,6'-3aH-1,2-benzoxazole]-7'-one (CID 100992519) is 3,3'-bis(2,6-dichlorophenyl)-7'a-methoxyspiro[1,4,2-dioxazole-5,6'-3aH-1,2-benzoxazole]-7'-one.
What is the SMILES notation for 3,3'-bis(2,6-dichlorophenyl)-7'a-methoxyspiro[1,4,2-dioxazole-5,6'-3aH-1,2-benzoxazole]-7'-one?
The canonical SMILES for 3,3'-bis(2,6-dichlorophenyl)-7'a-methoxyspiro[1,4,2-dioxazole-5,6'-3aH-1,2-benzoxazole]-7'-one is COC12ON=C(c3c(Cl)cccc3Cl)C1C=CC1(ON=C(c3c(Cl)cccc3Cl)O1)C2=O.
What is the InChIKey of 3,3'-bis(2,6-dichlorophenyl)-7'a-methoxyspiro[1,4,2-dioxazole-5,6'-3aH-1,2-benzoxazole]-7'-one?
The InChIKey is WMFZWWFKPDNUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl4N2O5/c1-29-21-10(17(26-32-21)15-11(22)4-2-5-12(15)23)8-9-20(19(21)28)30-18(27-31-20)16-13(24)6-3-7-14(16)25/h2-10H,1H3.
What are the key properties of 3,3'-bis(2,6-dichlorophenyl)-7'a-methoxyspiro[1,4,2-dioxazole-5,6'-3aH-1,2-benzoxazole]-7'-one?
3,3'-bis(2,6-dichlorophenyl)-7'a-methoxyspiro[1,4,2-dioxazole-5,6'-3aH-1,2-benzoxazole]-7'-one has a molecular weight of 514.15 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3'-bis(2,6-dichlorophenyl)-7'a-methoxyspiro[1,4,2-dioxazole-5,6'-3aH-1,2-benzoxazole]-7'-one is sourced from PubChem (CID 100992519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).