tris[4-[1-[4-(2-methylprop-2-enoylamino)phenyl]ethyl]phenyl] phosphate

C54H54N3O7P — CID 91256523

IUPACtris[4-[1-[4-(2-methylprop-2-enoylamino)phenyl]ethyl]phenyl] phosphate
SMILESC=C(C)C(=O)Nc1ccc(C(C)c2ccc(OP(=O)(Oc3ccc(C(C)c4ccc(NC(=O)C(=C)C)cc4)cc3)Oc3ccc(C(C)c4ccc(NC(=O)C(=C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H54N3O7P/c1-34(2)52(58)55-46-22-10-40(11-23-46)37(7)43-16-28-49(29-17-43)62-65(61,63-50-30-18-44(19-31-50)38(8)41-12-24-47(25-13-41)56-53(59)35(3)4)64-51-32-20-45(21-33-51)39(9)42-14-26-48(27-15-42)57-54(60)36(5)6/h10-33,37-39H,1,3,5H2,2,4,6-9H3,(H,55,58)(H,56,59)(H,57,60)
InChIKeyLZIJZEKIBWTFFI-UHFFFAOYSA-N
MW888.01 g/mol
LogP13.33
Rot. Bonds18

About tris[4-[1-[4-(2-methylprop-2-enoylamino)phenyl]ethyl]phenyl] phosphate

tris[4-[1-[4-(2-methylprop-2-enoylamino)phenyl]ethyl]phenyl] phosphate (PubChem CID 91256523) has the molecular formula C54H54N3O7P and a molecular weight of 888.01 g/mol. Its IUPAC name is tris[4-[1-[4-(2-methylprop-2-enoylamino)phenyl]ethyl]phenyl] phosphate.

Molecular Properties

Compound Nametris[4-[1-[4-(2-methylprop-2-enoylamino)phenyl]ethyl]phenyl] phosphate
PubChem CID91256523
Molecular FormulaC54H54N3O7P
Molecular Weight888.01 g/mol
Exact Mass887.37
IUPAC Nametris[4-[1-[4-(2-methylprop-2-enoylamino)phenyl]ethyl]phenyl] phosphate
SMILESC=C(C)C(=O)Nc1ccc(C(C)c2ccc(OP(=O)(Oc3ccc(C(C)c4ccc(NC(=O)C(=C)C)cc4)cc3)Oc3ccc(C(C)c4ccc(NC(=O)C(=C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H54N3O7P/c1-34(2)52(58)55-46-22-10-40(11-23-46)37(7)43-16-28-49(29-17-43)62-65(61,63-50-30-18-44(19-31-50)38(8)41-12-24-47(25-13-41)56-53(59)35(3)4)64-51-32-20-45(21-33-51)39(9)42-14-26-48(27-15-42)57-54(60)36(5)6/h10-33,37-39H,1,3,5H2,2,4,6-9H3,(H,55,58)(H,56,59)(H,57,60)
InChIKeyLZIJZEKIBWTFFI-UHFFFAOYSA-N
XLogP13.33
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.01
LogP ≤ 513.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis[4-[1-[4-(prop-2-enoylamino)phenyl]ethyl]phenyl] hydrogen phosphate
CID 68542936
tris[4-(1-phenylethyl)phenyl] phosphate
CID 519343
tris[4-(2-methylprop-2-enoylamino)phenyl] stiborite
CID 172860369
[4-(2-methylprop-2-enoylamino)phenoxy]boronic acid
CID 139688693
tris[4-chloro-3-(2-methylprop-2-enoylamino)phenyl] phosphate
CID 68545570
N-[4-(4-chlorophenoxy)phenyl]-2-methylprop-2-enamide
CID 139520073
[4-[1-(4-methoxyphenyl)ethyl]phenyl] N-[4-(4-acetamidophenoxy)phenyl]carbamate
CID 58520229
2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
CID 108933208
N-[4-[4-(4-anilinoanilino)anilino]phenyl]-2-methylprop-2-enamide
CID 102428329
2-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 18668315
tris[4-[2-[4-(prop-2-enoylamino)phenyl]propan-2-yl]phenyl] phosphate
CID 91029809
3-methoxy-2-[4-(2-methylprop-2-enoylamino)anilino]-3-oxopropanoic acid
CID 23561542

Frequently Asked Questions

What is the IUPAC name of tris[4-[1-[4-(2-methylprop-2-enoylamino)phenyl]ethyl]phenyl] phosphate?
The IUPAC name of tris[4-[1-[4-(2-methylprop-2-enoylamino)phenyl]ethyl]phenyl] phosphate (CID 91256523) is tris[4-[1-[4-(2-methylprop-2-enoylamino)phenyl]ethyl]phenyl] phosphate.
What is the SMILES notation for tris[4-[1-[4-(2-methylprop-2-enoylamino)phenyl]ethyl]phenyl] phosphate?
The canonical SMILES for tris[4-[1-[4-(2-methylprop-2-enoylamino)phenyl]ethyl]phenyl] phosphate is C=C(C)C(=O)Nc1ccc(C(C)c2ccc(OP(=O)(Oc3ccc(C(C)c4ccc(NC(=O)C(=C)C)cc4)cc3)Oc3ccc(C(C)c4ccc(NC(=O)C(=C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of tris[4-[1-[4-(2-methylprop-2-enoylamino)phenyl]ethyl]phenyl] phosphate?
The InChIKey is LZIJZEKIBWTFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54N3O7P/c1-34(2)52(58)55-46-22-10-40(11-23-46)37(7)43-16-28-49(29-17-43)62-65(61,63-50-30-18-44(19-31-50)38(8)41-12-24-47(25-13-41)56-53(59)35(3)4)64-51-32-20-45(21-33-51)39(9)42-14-26-48(27-15-42)57-54(60)36(5)6/h10-33,37-39H,1,3,5H2,2,4,6-9H3,(H,55,58)(H,56,59)(H,57,60).
What are the key properties of tris[4-[1-[4-(2-methylprop-2-enoylamino)phenyl]ethyl]phenyl] phosphate?
tris[4-[1-[4-(2-methylprop-2-enoylamino)phenyl]ethyl]phenyl] phosphate has a molecular weight of 888.01 g/mol, XLogP of 13.33, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-[1-[4-(2-methylprop-2-enoylamino)phenyl]ethyl]phenyl] phosphate is sourced from PubChem (CID 91256523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).