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

C21H12Cl4N2O4 — CID 100992521

IUPAC3,3'-bis(2,6-dichlorophenyl)-7'-methylspiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one
SMILESCC1=CC2(ON=C(c3c(Cl)cccc3Cl)O2)C(=O)C2C(c3c(Cl)cccc3Cl)=NOC12
InChIInChI=1S/C21H12Cl4N2O4/c1-9-8-21(29-20(27-31-21)15-12(24)6-3-7-13(15)25)19(28)16-17(26-30-18(9)16)14-10(22)4-2-5-11(14)23/h2-8,16,18H,1H3
InChIKeyZEFUINVCRCIRDH-UHFFFAOYSA-N
MW498.15 g/mol
LogP5.65
Rot. Bonds2

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

3,3'-bis(2,6-dichlorophenyl)-7'-methylspiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one (PubChem CID 100992521) has the molecular formula C21H12Cl4N2O4 and a molecular weight of 498.15 g/mol. Its IUPAC name is 3,3'-bis(2,6-dichlorophenyl)-7'-methylspiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one.

Molecular Properties

Compound Name3,3'-bis(2,6-dichlorophenyl)-7'-methylspiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one
PubChem CID100992521
Molecular FormulaC21H12Cl4N2O4
Molecular Weight498.15 g/mol
Exact Mass495.96
IUPAC Name3,3'-bis(2,6-dichlorophenyl)-7'-methylspiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one
SMILESCC1=CC2(ON=C(c3c(Cl)cccc3Cl)O2)C(=O)C2C(c3c(Cl)cccc3Cl)=NOC12
InChIInChI=1S/C21H12Cl4N2O4/c1-9-8-21(29-20(27-31-21)15-12(24)6-3-7-13(15)25)19(28)16-17(26-30-18(9)16)14-10(22)4-2-5-11(14)23/h2-8,16,18H,1H3
InChIKeyZEFUINVCRCIRDH-UHFFFAOYSA-N
XLogP5.65
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.15
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
ethyl (4R,5R)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 135006889
ethyl (4S,5S)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 11068493
3-(2,6-Dichlorophenyl)-6-phenylmethoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one
CID 11211029
Benzyl [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] carbonate
CID 11235440
3-(2,6-Dichlorophenyl)-4-phenylmethoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one
CID 11383216
3,3'-bis(2,6-dichlorophenyl)-7'a-methoxyspiro[1,4,2-dioxazole-5,6'-3aH-1,2-benzoxazole]-7'-one
CID 100992519

Frequently Asked Questions

What is the IUPAC name of 3,3'-bis(2,6-dichlorophenyl)-7'-methylspiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one?
The IUPAC name of 3,3'-bis(2,6-dichlorophenyl)-7'-methylspiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one (CID 100992521) is 3,3'-bis(2,6-dichlorophenyl)-7'-methylspiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one.
What is the SMILES notation for 3,3'-bis(2,6-dichlorophenyl)-7'-methylspiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one?
The canonical SMILES for 3,3'-bis(2,6-dichlorophenyl)-7'-methylspiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one is CC1=CC2(ON=C(c3c(Cl)cccc3Cl)O2)C(=O)C2C(c3c(Cl)cccc3Cl)=NOC12.
What is the InChIKey of 3,3'-bis(2,6-dichlorophenyl)-7'-methylspiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one?
The InChIKey is ZEFUINVCRCIRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl4N2O4/c1-9-8-21(29-20(27-31-21)15-12(24)6-3-7-13(15)25)19(28)16-17(26-30-18(9)16)14-10(22)4-2-5-11(14)23/h2-8,16,18H,1H3.
What are the key properties of 3,3'-bis(2,6-dichlorophenyl)-7'-methylspiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one?
3,3'-bis(2,6-dichlorophenyl)-7'-methylspiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one has a molecular weight of 498.15 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3'-bis(2,6-dichlorophenyl)-7'-methylspiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one is sourced from PubChem (CID 100992521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).