2',7'-dibromo-2-[(E)-but-2-en-2-yl]-6,6-dimethyl-4-phenylmethoxyspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one

C28H26Br2N2O3 — CID 154723155

IUPAC2',7'-dibromo-2-[(E)-but-2-en-2-yl]-6,6-dimethyl-4-phenylmethoxyspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one
SMILESC/C=C(\C)N1OC(C)(C)C(=O)N(OCc2ccccc2)C12c1cc(Br)ccc1-c1ccc(Br)cc12
InChIInChI=1S/C28H26Br2N2O3/c1-5-18(2)31-28(24-15-20(29)11-13-22(24)23-14-12-21(30)16-25(23)28)32(26(33)27(3,4)35-31)34-17-19-9-7-6-8-10-19/h5-16H,17H2,1-4H3/b18-5+
InChIKeyUVFHMYOONJBIID-BLLMUTORSA-N
MW598.34 g/mol
LogP7.30
Rot. Bonds4

About 2',7'-dibromo-2-[(E)-but-2-en-2-yl]-6,6-dimethyl-4-phenylmethoxyspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one

2',7'-dibromo-2-[(E)-but-2-en-2-yl]-6,6-dimethyl-4-phenylmethoxyspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one (PubChem CID 154723155) has the molecular formula C28H26Br2N2O3 and a molecular weight of 598.34 g/mol. Its IUPAC name is 2',7'-dibromo-2-[(E)-but-2-en-2-yl]-6,6-dimethyl-4-phenylmethoxyspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one.

Molecular Properties

Compound Name2',7'-dibromo-2-[(E)-but-2-en-2-yl]-6,6-dimethyl-4-phenylmethoxyspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one
PubChem CID154723155
Molecular FormulaC28H26Br2N2O3
Molecular Weight598.34 g/mol
Exact Mass596.03
IUPAC Name2',7'-dibromo-2-[(E)-but-2-en-2-yl]-6,6-dimethyl-4-phenylmethoxyspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one
SMILESC/C=C(\C)N1OC(C)(C)C(=O)N(OCc2ccccc2)C12c1cc(Br)ccc1-c1ccc(Br)cc12
InChIInChI=1S/C28H26Br2N2O3/c1-5-18(2)31-28(24-15-20(29)11-13-22(24)23-14-12-21(30)16-25(23)28)32(26(33)27(3,4)35-31)34-17-19-9-7-6-8-10-19/h5-16H,17H2,1-4H3/b18-5+
InChIKeyUVFHMYOONJBIID-BLLMUTORSA-N
XLogP7.30
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.34
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2',7'-dibromo-2-[(E)-but-2-en-2-yl]-6,6-dimethyl-4-phenylmethoxyspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one with MolForge

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Related Compounds

2,6,6-trimethyl-4-phenylmethoxyspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one
CID 154723152
4-benzyl-2-[(E)-but-2-en-2-yl]-6,6-dimethylspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one
CID 154723160
2-[(E)-but-2-en-2-yl]-4-phenylmethoxyspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one
CID 154723158
5-bromo-1,1,3,3-tetramethyl-2-phenylmethoxyisoindole
CID 25172546
2,2-dimethyl-4-phenylmethoxy-1-oxa-4-azaspiro[4.6]undeca-6,8,10-trien-3-one
CID 154722316
3-(3-bromophenyl)-5-hydroxy-5-(2-hydroxyphenyl)-1-phenylmethoxypyrrol-2-one
CID 171480821
methyl 2-(3-benzylsulfanyl-5-bromo-1-methyl-2-oxoindol-3-yl)prop-2-enoate
CID 90467840
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CID 102334862
5-bromo-3-ethyl-3-hydroxy-2-phenylisoindol-1-one
CID 162363998
3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one
CID 122389437
(2S,5R)-2-benzyl-5-(5-bromo-2-fluorophenyl)-5-methylmorpholin-3-one
CID 66931472
bis(7-bromo-9,9-dimethylfluoren-2-yl)-dimethylsilane;2,7-dibromo-9,9-dimethylfluorene
CID 158874944

Frequently Asked Questions

What is the IUPAC name of 2',7'-dibromo-2-[(E)-but-2-en-2-yl]-6,6-dimethyl-4-phenylmethoxyspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one?
The IUPAC name of 2',7'-dibromo-2-[(E)-but-2-en-2-yl]-6,6-dimethyl-4-phenylmethoxyspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one (CID 154723155) is 2',7'-dibromo-2-[(E)-but-2-en-2-yl]-6,6-dimethyl-4-phenylmethoxyspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one.
What is the SMILES notation for 2',7'-dibromo-2-[(E)-but-2-en-2-yl]-6,6-dimethyl-4-phenylmethoxyspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one?
The canonical SMILES for 2',7'-dibromo-2-[(E)-but-2-en-2-yl]-6,6-dimethyl-4-phenylmethoxyspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one is C/C=C(\C)N1OC(C)(C)C(=O)N(OCc2ccccc2)C12c1cc(Br)ccc1-c1ccc(Br)cc12.
What is the InChIKey of 2',7'-dibromo-2-[(E)-but-2-en-2-yl]-6,6-dimethyl-4-phenylmethoxyspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one?
The InChIKey is UVFHMYOONJBIID-BLLMUTORSA-N. The full InChI is InChI=1S/C28H26Br2N2O3/c1-5-18(2)31-28(24-15-20(29)11-13-22(24)23-14-12-21(30)16-25(23)28)32(26(33)27(3,4)35-31)34-17-19-9-7-6-8-10-19/h5-16H,17H2,1-4H3/b18-5+.
What are the key properties of 2',7'-dibromo-2-[(E)-but-2-en-2-yl]-6,6-dimethyl-4-phenylmethoxyspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one?
2',7'-dibromo-2-[(E)-but-2-en-2-yl]-6,6-dimethyl-4-phenylmethoxyspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one has a molecular weight of 598.34 g/mol, XLogP of 7.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-dibromo-2-[(E)-but-2-en-2-yl]-6,6-dimethyl-4-phenylmethoxyspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one is sourced from PubChem (CID 154723155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).