sodium (2,6-dimethylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] phosphate

C23H22NaO5P — CID 23708462

IUPACsodium (2,6-dimethylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] phosphate
SMILESCc1cccc(C)c1OP(=O)([O-])Oc1ccc(CCC(=O)c2ccccc2)cc1.[Na+]
InChIInChI=1S/C23H23O5P.Na/c1-17-7-6-8-18(2)23(17)28-29(25,26)27-21-14-11-19(12-15-21)13-16-22(24)20-9-4-3-5-10-20;/h3-12,14-15H,13,16H2,1-2H3,(H,25,26);/q;+1/p-1
InChIKeyLNLYTSXTEKOGAS-UHFFFAOYSA-M
MW432.39 g/mol
LogP2.05
Rot. Bonds8

About sodium (2,6-dimethylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] phosphate

sodium (2,6-dimethylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] phosphate (PubChem CID 23708462) has the molecular formula C23H22NaO5P and a molecular weight of 432.39 g/mol. Its IUPAC name is sodium (2,6-dimethylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] phosphate.

Molecular Properties

Compound Namesodium (2,6-dimethylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] phosphate
PubChem CID23708462
Molecular FormulaC23H22NaO5P
Molecular Weight432.39 g/mol
Exact Mass432.11
IUPAC Namesodium (2,6-dimethylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] phosphate
SMILESCc1cccc(C)c1OP(=O)([O-])Oc1ccc(CCC(=O)c2ccccc2)cc1.[Na+]
InChIInChI=1S/C23H23O5P.Na/c1-17-7-6-8-18(2)23(17)28-29(25,26)27-21-14-11-19(12-15-21)13-16-22(24)20-9-4-3-5-10-20;/h3-12,14-15H,13,16H2,1-2H3,(H,25,26);/q;+1/p-1
InChIKeyLNLYTSXTEKOGAS-UHFFFAOYSA-M
XLogP2.05
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium [4-[3-(3-acetamidophenyl)-3-oxopropyl]phenyl] phenyl phosphate
CID 23708370
(4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate
CID 21410631
(4-aminophenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate
CID 21410591
sodium [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]phenyl] phenyl phosphate
CID 23696469
sodium [3-[3-oxo-3-(2,4,6-trimethoxyphenyl)propyl]phenyl] phenyl phosphate
CID 23708476
sodium (4-methoxyphenyl) [3-(2,4,6-trimethylbenzoyl)phenyl] phosphate
CID 23708345
(2,3-dimethylphenyl) phenyl phosphate
CID 21201140
sodium [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl phosphate
CID 23696505
sodium bis[4-[3-(2-hydroxyphenyl)-3-oxopropyl]-3-methylphenyl] phosphate
CID 157218973
potassium diphenyl phosphate
CID 23671717
3-(3-methylphenyl)-1-phenylpropan-1-one
CID 24725661
ethane;3-(4-methoxyphenyl)-1-(2-methylphenyl)propan-1-one
CID 145125132

Frequently Asked Questions

What is the IUPAC name of sodium (2,6-dimethylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] phosphate?
The IUPAC name of sodium (2,6-dimethylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] phosphate (CID 23708462) is sodium (2,6-dimethylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] phosphate.
What is the SMILES notation for sodium (2,6-dimethylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] phosphate?
The canonical SMILES for sodium (2,6-dimethylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] phosphate is Cc1cccc(C)c1OP(=O)([O-])Oc1ccc(CCC(=O)c2ccccc2)cc1.[Na+].
What is the InChIKey of sodium (2,6-dimethylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] phosphate?
The InChIKey is LNLYTSXTEKOGAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23O5P.Na/c1-17-7-6-8-18(2)23(17)28-29(25,26)27-21-14-11-19(12-15-21)13-16-22(24)20-9-4-3-5-10-20;/h3-12,14-15H,13,16H2,1-2H3,(H,25,26);/q;+1/p-1.
What are the key properties of sodium (2,6-dimethylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] phosphate?
sodium (2,6-dimethylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] phosphate has a molecular weight of 432.39 g/mol, XLogP of 2.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2,6-dimethylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] phosphate is sourced from PubChem (CID 23708462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).