bis(2-hydroxyethyl) 3-(2,4-dibromo-6-oxobenzo[c][1,2]benzoxaphosphinin-6-yl)cyclopropane-1,2-dicarboxylate

C21H19Br2O8P — CID 71172580

IUPACbis(2-hydroxyethyl) 3-(2,4-dibromo-6-oxobenzo[c][1,2]benzoxaphosphinin-6-yl)cyclopropane-1,2-dicarboxylate
SMILESO=C(OCCO)C1C(C(=O)OCCO)C1P1(=O)Oc2c(Br)cc(Br)cc2-c2ccccc21
InChIInChI=1S/C21H19Br2O8P/c22-11-9-13-12-3-1-2-4-15(12)32(28,31-18(13)14(23)10-11)19-16(20(26)29-7-5-24)17(19)21(27)30-8-6-25/h1-4,9-10,16-17,19,24-25H,5-8H2
InChIKeyFGSSGMCMGBOUAC-UHFFFAOYSA-N
MW590.16 g/mol
LogP2.86
Rot. Bonds7

About bis(2-hydroxyethyl) 3-(2,4-dibromo-6-oxobenzo[c][1,2]benzoxaphosphinin-6-yl)cyclopropane-1,2-dicarboxylate

bis(2-hydroxyethyl) 3-(2,4-dibromo-6-oxobenzo[c][1,2]benzoxaphosphinin-6-yl)cyclopropane-1,2-dicarboxylate (PubChem CID 71172580) has the molecular formula C21H19Br2O8P and a molecular weight of 590.16 g/mol. Its IUPAC name is bis(2-hydroxyethyl) 3-(2,4-dibromo-6-oxobenzo[c][1,2]benzoxaphosphinin-6-yl)cyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-hydroxyethyl) 3-(2,4-dibromo-6-oxobenzo[c][1,2]benzoxaphosphinin-6-yl)cyclopropane-1,2-dicarboxylate
PubChem CID71172580
Molecular FormulaC21H19Br2O8P
Molecular Weight590.16 g/mol
Exact Mass587.92
IUPAC Namebis(2-hydroxyethyl) 3-(2,4-dibromo-6-oxobenzo[c][1,2]benzoxaphosphinin-6-yl)cyclopropane-1,2-dicarboxylate
SMILESO=C(OCCO)C1C(C(=O)OCCO)C1P1(=O)Oc2c(Br)cc(Br)cc2-c2ccccc21
InChIInChI=1S/C21H19Br2O8P/c22-11-9-13-12-3-1-2-4-15(12)32(28,31-18(13)14(23)10-11)19-16(20(26)29-7-5-24)17(19)21(27)30-8-6-25/h1-4,9-10,16-17,19,24-25H,5-8H2
InChIKeyFGSSGMCMGBOUAC-UHFFFAOYSA-N
XLogP2.86
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.16
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl) 3-(2,4-dibromo-6-oxobenzo[c][1,2]benzoxaphosphinin-6-yl)cyclopropane-1,2-dicarboxylate?
The IUPAC name of bis(2-hydroxyethyl) 3-(2,4-dibromo-6-oxobenzo[c][1,2]benzoxaphosphinin-6-yl)cyclopropane-1,2-dicarboxylate (CID 71172580) is bis(2-hydroxyethyl) 3-(2,4-dibromo-6-oxobenzo[c][1,2]benzoxaphosphinin-6-yl)cyclopropane-1,2-dicarboxylate.
What is the SMILES notation for bis(2-hydroxyethyl) 3-(2,4-dibromo-6-oxobenzo[c][1,2]benzoxaphosphinin-6-yl)cyclopropane-1,2-dicarboxylate?
The canonical SMILES for bis(2-hydroxyethyl) 3-(2,4-dibromo-6-oxobenzo[c][1,2]benzoxaphosphinin-6-yl)cyclopropane-1,2-dicarboxylate is O=C(OCCO)C1C(C(=O)OCCO)C1P1(=O)Oc2c(Br)cc(Br)cc2-c2ccccc21.
What is the InChIKey of bis(2-hydroxyethyl) 3-(2,4-dibromo-6-oxobenzo[c][1,2]benzoxaphosphinin-6-yl)cyclopropane-1,2-dicarboxylate?
The InChIKey is FGSSGMCMGBOUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Br2O8P/c22-11-9-13-12-3-1-2-4-15(12)32(28,31-18(13)14(23)10-11)19-16(20(26)29-7-5-24)17(19)21(27)30-8-6-25/h1-4,9-10,16-17,19,24-25H,5-8H2.
What are the key properties of bis(2-hydroxyethyl) 3-(2,4-dibromo-6-oxobenzo[c][1,2]benzoxaphosphinin-6-yl)cyclopropane-1,2-dicarboxylate?
bis(2-hydroxyethyl) 3-(2,4-dibromo-6-oxobenzo[c][1,2]benzoxaphosphinin-6-yl)cyclopropane-1,2-dicarboxylate has a molecular weight of 590.16 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl) 3-(2,4-dibromo-6-oxobenzo[c][1,2]benzoxaphosphinin-6-yl)cyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 71172580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).