tris[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl] phosphate

C33H39O10P — CID 139615221

IUPACtris[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl] phosphate
SMILESCC(C)Oc1ccc(C(=O)COP(=O)(OCC(=O)c2ccc(OC(C)C)cc2)OCC(=O)c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C33H39O10P/c1-22(2)41-28-13-7-25(8-14-28)31(34)19-38-44(37,39-20-32(35)26-9-15-29(16-10-26)42-23(3)4)40-21-33(36)27-11-17-30(18-12-27)43-24(5)6/h7-18,22-24H,19-21H2,1-6H3
InChIKeyIUOYJQRFBDLAEJ-UHFFFAOYSA-N
MW626.64 g/mol
LogP7.15
Rot. Bonds18

About tris[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl] phosphate

tris[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl] phosphate (PubChem CID 139615221) has the molecular formula C33H39O10P and a molecular weight of 626.64 g/mol. Its IUPAC name is tris[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl] phosphate.

Molecular Properties

Compound Nametris[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl] phosphate
PubChem CID139615221
Molecular FormulaC33H39O10P
Molecular Weight626.64 g/mol
Exact Mass626.23
IUPAC Nametris[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl] phosphate
SMILESCC(C)Oc1ccc(C(=O)COP(=O)(OCC(=O)c2ccc(OC(C)C)cc2)OCC(=O)c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C33H39O10P/c1-22(2)41-28-13-7-25(8-14-28)31(34)19-38-44(37,39-20-32(35)26-9-15-29(16-10-26)42-23(3)4)40-21-33(36)27-11-17-30(18-12-27)43-24(5)6/h7-18,22-24H,19-21H2,1-6H3
InChIKeyIUOYJQRFBDLAEJ-UHFFFAOYSA-N
XLogP7.15
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.64
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]sulfanium
CID 139727794
3-amino-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 81463114
4-hydroxy-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 98014339
1-(4-propan-2-yloxyphenyl)pentan-1-one
CID 2170743
4-propan-2-yloxy-N-[2-[(4-propan-2-yloxybenzoyl)amino]ethyl]benzamide
CID 4952415
4-amino-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 82341479
3-ethoxy-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 105097425
5-methoxy-1-(4-propan-2-yloxyphenyl)pentane-1,3-dione
CID 43321414
3-amino-5,5-dimethyl-1-(4-propan-2-yloxyphenyl)hexan-1-one
CID 116614614
2-bromo-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 22111343
(4-propan-2-yloxybenzoyl)chloranium
CID 143172095
5-amino-4-methyl-1-(4-propan-2-yloxyphenyl)pentan-1-one
CID 116607520

Frequently Asked Questions

What is the IUPAC name of tris[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl] phosphate?
The IUPAC name of tris[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl] phosphate (CID 139615221) is tris[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl] phosphate.
What is the SMILES notation for tris[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl] phosphate?
The canonical SMILES for tris[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl] phosphate is CC(C)Oc1ccc(C(=O)COP(=O)(OCC(=O)c2ccc(OC(C)C)cc2)OCC(=O)c2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of tris[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl] phosphate?
The InChIKey is IUOYJQRFBDLAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39O10P/c1-22(2)41-28-13-7-25(8-14-28)31(34)19-38-44(37,39-20-32(35)26-9-15-29(16-10-26)42-23(3)4)40-21-33(36)27-11-17-30(18-12-27)43-24(5)6/h7-18,22-24H,19-21H2,1-6H3.
What are the key properties of tris[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl] phosphate?
tris[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl] phosphate has a molecular weight of 626.64 g/mol, XLogP of 7.15, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl] phosphate is sourced from PubChem (CID 139615221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).