(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 3-[3-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxycarbonyl]phenoxy]benzoate

C28H16O11P2 — CID 21015422

IUPAC(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 3-[3-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxycarbonyl]phenoxy]benzoate
SMILESO=C(OP1OC(=O)c2ccccc2O1)c1cccc(Oc2cccc(C(=O)OP3OC(=O)c4ccccc4O3)c2)c1
InChIInChI=1S/C28H16O11P2/c29-25(36-40-34-23-13-3-1-11-21(23)27(31)38-40)17-7-5-9-19(15-17)33-20-10-6-8-18(16-20)26(30)37-41-35-24-14-4-2-12-22(24)28(32)39-41/h1-16H
InChIKeyLQJFOJXVPLKLLQ-UHFFFAOYSA-N
MW590.37 g/mol
LogP6.75
Rot. Bonds6

About (4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 3-[3-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxycarbonyl]phenoxy]benzoate

(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 3-[3-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxycarbonyl]phenoxy]benzoate (PubChem CID 21015422) has the molecular formula C28H16O11P2 and a molecular weight of 590.37 g/mol. Its IUPAC name is (4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 3-[3-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxycarbonyl]phenoxy]benzoate.

Molecular Properties

Compound Name(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 3-[3-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxycarbonyl]phenoxy]benzoate
PubChem CID21015422
Molecular FormulaC28H16O11P2
Molecular Weight590.37 g/mol
Exact Mass590.02
IUPAC Name(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 3-[3-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxycarbonyl]phenoxy]benzoate
SMILESO=C(OP1OC(=O)c2ccccc2O1)c1cccc(Oc2cccc(C(=O)OP3OC(=O)c4ccccc4O3)c2)c1
InChIInChI=1S/C28H16O11P2/c29-25(36-40-34-23-13-3-1-11-21(23)27(31)38-40)17-7-5-9-19(15-17)33-20-10-6-8-18(16-20)26(30)37-41-35-24-14-4-2-12-22(24)28(32)39-41/h1-16H
InChIKeyLQJFOJXVPLKLLQ-UHFFFAOYSA-N
XLogP6.75
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.37
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 3-[3-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxycarbonyl]phenoxy]benzoate?
The IUPAC name of (4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 3-[3-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxycarbonyl]phenoxy]benzoate (CID 21015422) is (4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 3-[3-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxycarbonyl]phenoxy]benzoate.
What is the SMILES notation for (4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 3-[3-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxycarbonyl]phenoxy]benzoate?
The canonical SMILES for (4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 3-[3-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxycarbonyl]phenoxy]benzoate is O=C(OP1OC(=O)c2ccccc2O1)c1cccc(Oc2cccc(C(=O)OP3OC(=O)c4ccccc4O3)c2)c1.
What is the InChIKey of (4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 3-[3-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxycarbonyl]phenoxy]benzoate?
The InChIKey is LQJFOJXVPLKLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16O11P2/c29-25(36-40-34-23-13-3-1-11-21(23)27(31)38-40)17-7-5-9-19(15-17)33-20-10-6-8-18(16-20)26(30)37-41-35-24-14-4-2-12-22(24)28(32)39-41/h1-16H.
What are the key properties of (4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 3-[3-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxycarbonyl]phenoxy]benzoate?
(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 3-[3-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxycarbonyl]phenoxy]benzoate has a molecular weight of 590.37 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 3-[3-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxycarbonyl]phenoxy]benzoate is sourced from PubChem (CID 21015422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).