sodium (4-carbamoylphenyl) [3-(2,4,6-trimethylbenzoyl)phenyl] phosphate

C23H21NNaO6P — CID 23708480

IUPACsodium (4-carbamoylphenyl) [3-(2,4,6-trimethylbenzoyl)phenyl] phosphate
SMILESCc1cc(C)c(C(=O)c2cccc(OP(=O)([O-])Oc3ccc(C(N)=O)cc3)c2)c(C)c1.[Na+]
InChIInChI=1S/C23H22NO6P.Na/c1-14-11-15(2)21(16(3)12-14)22(25)18-5-4-6-20(13-18)30-31(27,28)29-19-9-7-17(8-10-19)23(24)26;/h4-13H,1-3H3,(H2,24,26)(H,27,28);/q;+1/p-1
InChIKeyXSOQOWOTWCZMTF-UHFFFAOYSA-M
MW461.39 g/mol
LogP0.87
Rot. Bonds7

About sodium (4-carbamoylphenyl) [3-(2,4,6-trimethylbenzoyl)phenyl] phosphate

sodium (4-carbamoylphenyl) [3-(2,4,6-trimethylbenzoyl)phenyl] phosphate (PubChem CID 23708480) has the molecular formula C23H21NNaO6P and a molecular weight of 461.39 g/mol. Its IUPAC name is sodium (4-carbamoylphenyl) [3-(2,4,6-trimethylbenzoyl)phenyl] phosphate.

Molecular Properties

Compound Namesodium (4-carbamoylphenyl) [3-(2,4,6-trimethylbenzoyl)phenyl] phosphate
PubChem CID23708480
Molecular FormulaC23H21NNaO6P
Molecular Weight461.39 g/mol
Exact Mass461.10
IUPAC Namesodium (4-carbamoylphenyl) [3-(2,4,6-trimethylbenzoyl)phenyl] phosphate
SMILESCc1cc(C)c(C(=O)c2cccc(OP(=O)([O-])Oc3ccc(C(N)=O)cc3)c2)c(C)c1.[Na+]
InChIInChI=1S/C23H22NO6P.Na/c1-14-11-15(2)21(16(3)12-14)22(25)18-5-4-6-20(13-18)30-31(27,28)29-19-9-7-17(8-10-19)23(24)26;/h4-13H,1-3H3,(H2,24,26)(H,27,28);/q;+1/p-1
InChIKeyXSOQOWOTWCZMTF-UHFFFAOYSA-M
XLogP0.87
TPSA118.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (4-carbamoylphenyl) [3-(2,4,6-trimethylbenzoyl)phenyl] phosphate?
The IUPAC name of sodium (4-carbamoylphenyl) [3-(2,4,6-trimethylbenzoyl)phenyl] phosphate (CID 23708480) is sodium (4-carbamoylphenyl) [3-(2,4,6-trimethylbenzoyl)phenyl] phosphate.
What is the SMILES notation for sodium (4-carbamoylphenyl) [3-(2,4,6-trimethylbenzoyl)phenyl] phosphate?
The canonical SMILES for sodium (4-carbamoylphenyl) [3-(2,4,6-trimethylbenzoyl)phenyl] phosphate is Cc1cc(C)c(C(=O)c2cccc(OP(=O)([O-])Oc3ccc(C(N)=O)cc3)c2)c(C)c1.[Na+].
What is the InChIKey of sodium (4-carbamoylphenyl) [3-(2,4,6-trimethylbenzoyl)phenyl] phosphate?
The InChIKey is XSOQOWOTWCZMTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22NO6P.Na/c1-14-11-15(2)21(16(3)12-14)22(25)18-5-4-6-20(13-18)30-31(27,28)29-19-9-7-17(8-10-19)23(24)26;/h4-13H,1-3H3,(H2,24,26)(H,27,28);/q;+1/p-1.
What are the key properties of sodium (4-carbamoylphenyl) [3-(2,4,6-trimethylbenzoyl)phenyl] phosphate?
sodium (4-carbamoylphenyl) [3-(2,4,6-trimethylbenzoyl)phenyl] phosphate has a molecular weight of 461.39 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-carbamoylphenyl) [3-(2,4,6-trimethylbenzoyl)phenyl] phosphate is sourced from PubChem (CID 23708480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).