dimethyl 2-(4-bromophenyl)-1',3'-dioxospiro[2H-furan-5,2'-indene]-3,4-dicarboxylate

C22H15BrO7 — CID 2835192

IUPACdimethyl 2-(4-bromophenyl)-1',3'-dioxospiro[2H-furan-5,2'-indene]-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(OC1c1ccc(Br)cc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H15BrO7/c1-28-20(26)15-16(21(27)29-2)22(30-17(15)11-7-9-12(23)10-8-11)18(24)13-5-3-4-6-14(13)19(22)25/h3-10,17H,1-2H3
InChIKeyOZRLAYAZXUTWPD-UHFFFAOYSA-N
MW471.26 g/mol
LogP2.98
Rot. Bonds3

About dimethyl 2-(4-bromophenyl)-1',3'-dioxospiro[2H-furan-5,2'-indene]-3,4-dicarboxylate

dimethyl 2-(4-bromophenyl)-1',3'-dioxospiro[2H-furan-5,2'-indene]-3,4-dicarboxylate (PubChem CID 2835192) has the molecular formula C22H15BrO7 and a molecular weight of 471.26 g/mol. Its IUPAC name is dimethyl 2-(4-bromophenyl)-1',3'-dioxospiro[2H-furan-5,2'-indene]-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(4-bromophenyl)-1',3'-dioxospiro[2H-furan-5,2'-indene]-3,4-dicarboxylate
PubChem CID2835192
Molecular FormulaC22H15BrO7
Molecular Weight471.26 g/mol
Exact Mass470.00
IUPAC Namedimethyl 2-(4-bromophenyl)-1',3'-dioxospiro[2H-furan-5,2'-indene]-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(OC1c1ccc(Br)cc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H15BrO7/c1-28-20(26)15-16(21(27)29-2)22(30-17(15)11-7-9-12(23)10-8-11)18(24)13-5-3-4-6-14(13)19(22)25/h3-10,17H,1-2H3
InChIKeyOZRLAYAZXUTWPD-UHFFFAOYSA-N
XLogP2.98
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.26
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-bromophenyl)-1',3'-dioxospiro[2H-furan-5,2'-indene]-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(4-bromophenyl)-1',3'-dioxospiro[2H-furan-5,2'-indene]-3,4-dicarboxylate (CID 2835192) is dimethyl 2-(4-bromophenyl)-1',3'-dioxospiro[2H-furan-5,2'-indene]-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(4-bromophenyl)-1',3'-dioxospiro[2H-furan-5,2'-indene]-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(4-bromophenyl)-1',3'-dioxospiro[2H-furan-5,2'-indene]-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(OC1c1ccc(Br)cc1)C(=O)c1ccccc1C2=O.
What is the InChIKey of dimethyl 2-(4-bromophenyl)-1',3'-dioxospiro[2H-furan-5,2'-indene]-3,4-dicarboxylate?
The InChIKey is OZRLAYAZXUTWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrO7/c1-28-20(26)15-16(21(27)29-2)22(30-17(15)11-7-9-12(23)10-8-11)18(24)13-5-3-4-6-14(13)19(22)25/h3-10,17H,1-2H3.
What are the key properties of dimethyl 2-(4-bromophenyl)-1',3'-dioxospiro[2H-furan-5,2'-indene]-3,4-dicarboxylate?
dimethyl 2-(4-bromophenyl)-1',3'-dioxospiro[2H-furan-5,2'-indene]-3,4-dicarboxylate has a molecular weight of 471.26 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-bromophenyl)-1',3'-dioxospiro[2H-furan-5,2'-indene]-3,4-dicarboxylate is sourced from PubChem (CID 2835192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).