tris(4-methylphenyl) phosphate;trityl 2-methylprop-2-enoate

C44H41O6P — CID 174432388

IUPACtris(4-methylphenyl) phosphate;trityl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C23H20O2.C21H21O4P/c1-18(2)22(24)25-23(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h3-17H,1H2,2H3;4-15H,1-3H3
InChIKeyXUETYJHXNTVUKB-UHFFFAOYSA-N
MW696.78 g/mol
LogP11.35
Rot. Bonds11

About tris(4-methylphenyl) phosphate;trityl 2-methylprop-2-enoate

tris(4-methylphenyl) phosphate;trityl 2-methylprop-2-enoate (PubChem CID 174432388) has the molecular formula C44H41O6P and a molecular weight of 696.78 g/mol. Its IUPAC name is tris(4-methylphenyl) phosphate;trityl 2-methylprop-2-enoate.

Molecular Properties

Compound Nametris(4-methylphenyl) phosphate;trityl 2-methylprop-2-enoate
PubChem CID174432388
Molecular FormulaC44H41O6P
Molecular Weight696.78 g/mol
Exact Mass696.26
IUPAC Nametris(4-methylphenyl) phosphate;trityl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C23H20O2.C21H21O4P/c1-18(2)22(24)25-23(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h3-17H,1H2,2H3;4-15H,1-3H3
InChIKeyXUETYJHXNTVUKB-UHFFFAOYSA-N
XLogP11.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.78
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

acetic acid;trityl 2-methylprop-2-enoate
CID 174941434
2-methylprop-2-enoic acid;trityl 2-methylprop-2-enoate
CID 157298221
ethane;isocyanic acid;trityl 2-methylprop-2-enoate
CID 174509512
propan-2-one;tris(4-methylphenyl) phosphate
CID 174813500
phosphane;toluene;tris(4-methylphenyl) phosphate
CID 174780214
2-hydroxypropane-1,2,3-tricarboxylic acid;trityl 2-methylprop-2-enoate
CID 159239644
alumane;tris(4-methylphenyl) phosphate
CID 174515145
CID 67928069
CID 67928069
potassium;tris(4-methylphenyl) phosphate;hydroxide
CID 174496858
[2-[2-(2-methylprop-2-enoyloxy)-2,2-diphenylethoxy]-1,1-diphenylethyl] 2-methylprop-2-enoate
CID 174279576
prop-1-ene;tris(4-methylphenyl) phosphate
CID 174447332
bromosilver;tris(4-methylphenyl) phosphate
CID 160750734

Frequently Asked Questions

What is the IUPAC name of tris(4-methylphenyl) phosphate;trityl 2-methylprop-2-enoate?
The IUPAC name of tris(4-methylphenyl) phosphate;trityl 2-methylprop-2-enoate (CID 174432388) is tris(4-methylphenyl) phosphate;trityl 2-methylprop-2-enoate.
What is the SMILES notation for tris(4-methylphenyl) phosphate;trityl 2-methylprop-2-enoate?
The canonical SMILES for tris(4-methylphenyl) phosphate;trityl 2-methylprop-2-enoate is C=C(C)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.
What is the InChIKey of tris(4-methylphenyl) phosphate;trityl 2-methylprop-2-enoate?
The InChIKey is XUETYJHXNTVUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O2.C21H21O4P/c1-18(2)22(24)25-23(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h3-17H,1H2,2H3;4-15H,1-3H3.
What are the key properties of tris(4-methylphenyl) phosphate;trityl 2-methylprop-2-enoate?
tris(4-methylphenyl) phosphate;trityl 2-methylprop-2-enoate has a molecular weight of 696.78 g/mol, XLogP of 11.35, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-methylphenyl) phosphate;trityl 2-methylprop-2-enoate is sourced from PubChem (CID 174432388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).