bis(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate

C22H12O10P2 — CID 21015426

IUPACbis(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate
SMILESO=C(OP1OC(=O)c2ccccc2O1)c1ccc(C(=O)OP2OC(=O)c3ccccc3O2)cc1
InChIInChI=1S/C22H12O10P2/c23-19(29-33-27-17-7-3-1-5-15(17)21(25)31-33)13-9-11-14(12-10-13)20(24)30-34-28-18-8-4-2-6-16(18)22(26)32-34/h1-12H
InChIKeyKNAKVPCBALZYOJ-UHFFFAOYSA-N
MW498.28 g/mol
LogP4.95
Rot. Bonds4

About bis(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate

bis(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate (PubChem CID 21015426) has the molecular formula C22H12O10P2 and a molecular weight of 498.28 g/mol. Its IUPAC name is bis(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate
PubChem CID21015426
Molecular FormulaC22H12O10P2
Molecular Weight498.28 g/mol
Exact Mass497.99
IUPAC Namebis(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate
SMILESO=C(OP1OC(=O)c2ccccc2O1)c1ccc(C(=O)OP2OC(=O)c3ccccc3O2)cc1
InChIInChI=1S/C22H12O10P2/c23-19(29-33-27-17-7-3-1-5-15(17)21(25)31-33)13-9-11-14(12-10-13)20(24)30-34-28-18-8-4-2-6-16(18)22(26)32-34/h1-12H
InChIKeyKNAKVPCBALZYOJ-UHFFFAOYSA-N
XLogP4.95
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.28
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 3-[3-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxycarbonyl]phenoxy]benzoate
CID 21015422
4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate;(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 4-[(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]benzoate;2-[2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]ethoxy]benzo[g][1,3,2]benzodioxaphosphinin-4-one
CID 159771980
2-hex-5-ynoxy-1,3,2-benzodioxaphosphinin-4-one
CID 121356684
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
dibenzoyl 9-oxofluorene-2,7-dicarboxylate
CID 118088324
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
butan-2-yl 9,10-dioxoanthracene-2-carboxylate
CID 59414704
benzoyl benzenecarboperoxoate;trioxirane
CID 174834892
methyl 4-(2-hydroxyphenyl)benzoate
CID 4564856
(3-oxo-1,2-dihydroinden-2-yl) benzoate
CID 76516726
tert-butyl 4-(2-methylphenyl)benzoate
CID 139686014
2-methyl-1,3,2-benzodioxabismin-4-one
CID 161134790

Frequently Asked Questions

What is the IUPAC name of bis(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate (CID 21015426) is bis(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate is O=C(OP1OC(=O)c2ccccc2O1)c1ccc(C(=O)OP2OC(=O)c3ccccc3O2)cc1.
What is the InChIKey of bis(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate?
The InChIKey is KNAKVPCBALZYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12O10P2/c23-19(29-33-27-17-7-3-1-5-15(17)21(25)31-33)13-9-11-14(12-10-13)20(24)30-34-28-18-8-4-2-6-16(18)22(26)32-34/h1-12H.
What are the key properties of bis(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate?
bis(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate has a molecular weight of 498.28 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 21015426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).