2-(2-methylphenoxy)-8-[2-(2-methylphenoxy)-4-oxo-1,3,2-benzodioxaphosphinin-8-yl]-1,3,2-benzodioxaphosphinin-4-one

C28H20O8P2 — CID 142213298

IUPAC2-(2-methylphenoxy)-8-[2-(2-methylphenoxy)-4-oxo-1,3,2-benzodioxaphosphinin-8-yl]-1,3,2-benzodioxaphosphinin-4-one
SMILESCc1ccccc1OP1OC(=O)c2cccc(-c3cccc4c3OP(Oc3ccccc3C)OC4=O)c2O1
InChIInChI=1S/C28H20O8P2/c1-17-9-3-5-15-23(17)31-37-33-25-19(11-7-13-21(25)27(29)35-37)20-12-8-14-22-26(20)34-38(36-28(22)30)32-24-16-6-4-10-18(24)2/h3-16H,1-2H3
InChIKeyKSWSVHNIKXCBCG-UHFFFAOYSA-N
MW546.41 g/mol
LogP7.68
Rot. Bonds5

About 2-(2-methylphenoxy)-8-[2-(2-methylphenoxy)-4-oxo-1,3,2-benzodioxaphosphinin-8-yl]-1,3,2-benzodioxaphosphinin-4-one

2-(2-methylphenoxy)-8-[2-(2-methylphenoxy)-4-oxo-1,3,2-benzodioxaphosphinin-8-yl]-1,3,2-benzodioxaphosphinin-4-one (PubChem CID 142213298) has the molecular formula C28H20O8P2 and a molecular weight of 546.41 g/mol. Its IUPAC name is 2-(2-methylphenoxy)-8-[2-(2-methylphenoxy)-4-oxo-1,3,2-benzodioxaphosphinin-8-yl]-1,3,2-benzodioxaphosphinin-4-one.

Molecular Properties

Compound Name2-(2-methylphenoxy)-8-[2-(2-methylphenoxy)-4-oxo-1,3,2-benzodioxaphosphinin-8-yl]-1,3,2-benzodioxaphosphinin-4-one
PubChem CID142213298
Molecular FormulaC28H20O8P2
Molecular Weight546.41 g/mol
Exact Mass546.06
IUPAC Name2-(2-methylphenoxy)-8-[2-(2-methylphenoxy)-4-oxo-1,3,2-benzodioxaphosphinin-8-yl]-1,3,2-benzodioxaphosphinin-4-one
SMILESCc1ccccc1OP1OC(=O)c2cccc(-c3cccc4c3OP(Oc3ccccc3C)OC4=O)c2O1
InChIInChI=1S/C28H20O8P2/c1-17-9-3-5-15-23(17)31-37-33-25-19(11-7-13-21(25)27(29)35-37)20-12-8-14-22-26(20)34-38(36-28(22)30)32-24-16-6-4-10-18(24)2/h3-16H,1-2H3
InChIKeyKSWSVHNIKXCBCG-UHFFFAOYSA-N
XLogP7.68
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.41
LogP ≤ 57.68
H-Bond Donors ≤ 50
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 2-(2-methylphenoxy)-8-[2-(2-methylphenoxy)-4-oxo-1,3,2-benzodioxaphosphinin-8-yl]-1,3,2-benzodioxaphosphinin-4-one?
The IUPAC name of 2-(2-methylphenoxy)-8-[2-(2-methylphenoxy)-4-oxo-1,3,2-benzodioxaphosphinin-8-yl]-1,3,2-benzodioxaphosphinin-4-one (CID 142213298) is 2-(2-methylphenoxy)-8-[2-(2-methylphenoxy)-4-oxo-1,3,2-benzodioxaphosphinin-8-yl]-1,3,2-benzodioxaphosphinin-4-one.
What is the SMILES notation for 2-(2-methylphenoxy)-8-[2-(2-methylphenoxy)-4-oxo-1,3,2-benzodioxaphosphinin-8-yl]-1,3,2-benzodioxaphosphinin-4-one?
The canonical SMILES for 2-(2-methylphenoxy)-8-[2-(2-methylphenoxy)-4-oxo-1,3,2-benzodioxaphosphinin-8-yl]-1,3,2-benzodioxaphosphinin-4-one is Cc1ccccc1OP1OC(=O)c2cccc(-c3cccc4c3OP(Oc3ccccc3C)OC4=O)c2O1.
What is the InChIKey of 2-(2-methylphenoxy)-8-[2-(2-methylphenoxy)-4-oxo-1,3,2-benzodioxaphosphinin-8-yl]-1,3,2-benzodioxaphosphinin-4-one?
The InChIKey is KSWSVHNIKXCBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O8P2/c1-17-9-3-5-15-23(17)31-37-33-25-19(11-7-13-21(25)27(29)35-37)20-12-8-14-22-26(20)34-38(36-28(22)30)32-24-16-6-4-10-18(24)2/h3-16H,1-2H3.
What are the key properties of 2-(2-methylphenoxy)-8-[2-(2-methylphenoxy)-4-oxo-1,3,2-benzodioxaphosphinin-8-yl]-1,3,2-benzodioxaphosphinin-4-one?
2-(2-methylphenoxy)-8-[2-(2-methylphenoxy)-4-oxo-1,3,2-benzodioxaphosphinin-8-yl]-1,3,2-benzodioxaphosphinin-4-one has a molecular weight of 546.41 g/mol, XLogP of 7.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)-8-[2-(2-methylphenoxy)-4-oxo-1,3,2-benzodioxaphosphinin-8-yl]-1,3,2-benzodioxaphosphinin-4-one is sourced from PubChem (CID 142213298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).