bis(4-methylphenoxy)phosphoryl 4-methylbenzenecarboperoxoate

C22H21O6P — CID 172679442

IUPACbis(4-methylphenoxy)phosphoryl 4-methylbenzenecarboperoxoate
SMILESCc1ccc(OP(=O)(OOC(=O)c2ccc(C)cc2)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C22H21O6P/c1-16-4-10-19(11-5-16)22(23)25-28-29(24,26-20-12-6-17(2)7-13-20)27-21-14-8-18(3)9-15-21/h4-15H,1-3H3
InChIKeyAETSQOBQCLQGRO-UHFFFAOYSA-N
MW412.38 g/mol
LogP5.97
Rot. Bonds7

About bis(4-methylphenoxy)phosphoryl 4-methylbenzenecarboperoxoate

bis(4-methylphenoxy)phosphoryl 4-methylbenzenecarboperoxoate (PubChem CID 172679442) has the molecular formula C22H21O6P and a molecular weight of 412.38 g/mol. Its IUPAC name is bis(4-methylphenoxy)phosphoryl 4-methylbenzenecarboperoxoate.

Molecular Properties

Compound Namebis(4-methylphenoxy)phosphoryl 4-methylbenzenecarboperoxoate
PubChem CID172679442
Molecular FormulaC22H21O6P
Molecular Weight412.38 g/mol
Exact Mass412.11
IUPAC Namebis(4-methylphenoxy)phosphoryl 4-methylbenzenecarboperoxoate
SMILESCc1ccc(OP(=O)(OOC(=O)c2ccc(C)cc2)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C22H21O6P/c1-16-4-10-19(11-5-16)22(23)25-28-29(24,26-20-12-6-17(2)7-13-20)27-21-14-8-18(3)9-15-21/h4-15H,1-3H3
InChIKeyAETSQOBQCLQGRO-UHFFFAOYSA-N
XLogP5.97
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.38
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

propan-2-one;tris(4-methylphenyl) phosphate
CID 174813500
CID 67928069
CID 67928069
alumane;tris(4-methylphenyl) phosphate
CID 174515145
4-[hydroxy-(4-methylphenoxy)phosphoryl]oxybenzoic acid
CID 71331221
potassium;tris(4-methylphenyl) phosphate;hydroxide
CID 174496858
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate
CID 174887433
bromosilver;tris(4-methylphenyl) phosphate
CID 160750734
guanidine;tris(4-methylphenyl) phosphate
CID 174666198
tert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate
CID 53392914
carboxy 4-methylbenzenecarboperoxoate
CID 18373615
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenoxy)phosphoryl 4-methylbenzenecarboperoxoate?
The IUPAC name of bis(4-methylphenoxy)phosphoryl 4-methylbenzenecarboperoxoate (CID 172679442) is bis(4-methylphenoxy)phosphoryl 4-methylbenzenecarboperoxoate.
What is the SMILES notation for bis(4-methylphenoxy)phosphoryl 4-methylbenzenecarboperoxoate?
The canonical SMILES for bis(4-methylphenoxy)phosphoryl 4-methylbenzenecarboperoxoate is Cc1ccc(OP(=O)(OOC(=O)c2ccc(C)cc2)Oc2ccc(C)cc2)cc1.
What is the InChIKey of bis(4-methylphenoxy)phosphoryl 4-methylbenzenecarboperoxoate?
The InChIKey is AETSQOBQCLQGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21O6P/c1-16-4-10-19(11-5-16)22(23)25-28-29(24,26-20-12-6-17(2)7-13-20)27-21-14-8-18(3)9-15-21/h4-15H,1-3H3.
What are the key properties of bis(4-methylphenoxy)phosphoryl 4-methylbenzenecarboperoxoate?
bis(4-methylphenoxy)phosphoryl 4-methylbenzenecarboperoxoate has a molecular weight of 412.38 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenoxy)phosphoryl 4-methylbenzenecarboperoxoate is sourced from PubChem (CID 172679442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).