sodium [4-benzoyl-2-(diethylaminomethyl)-6-methylphenyl] phenyl phosphate

C25H27NNaO5P — CID 158754586

IUPACsodium [4-benzoyl-2-(diethylaminomethyl)-6-methylphenyl] phenyl phosphate
SMILESCCN(CC)Cc1cc(C(=O)c2ccccc2)cc(C)c1OP(=O)([O-])Oc1ccccc1.[Na+]
InChIInChI=1S/C25H28NO5P.Na/c1-4-26(5-2)18-22-17-21(24(27)20-12-8-6-9-13-20)16-19(3)25(22)31-32(28,29)30-23-14-10-7-11-15-23;/h6-17H,4-5,18H2,1-3H3,(H,28,29);/q;+1/p-1
InChIKeyINXFBDLDLSRGIL-UHFFFAOYSA-M
MW475.46 g/mol
LogP2.00
Rot. Bonds10

About sodium [4-benzoyl-2-(diethylaminomethyl)-6-methylphenyl] phenyl phosphate

sodium [4-benzoyl-2-(diethylaminomethyl)-6-methylphenyl] phenyl phosphate (PubChem CID 158754586) has the molecular formula C25H27NNaO5P and a molecular weight of 475.46 g/mol. Its IUPAC name is sodium [4-benzoyl-2-(diethylaminomethyl)-6-methylphenyl] phenyl phosphate.

Molecular Properties

Compound Namesodium [4-benzoyl-2-(diethylaminomethyl)-6-methylphenyl] phenyl phosphate
PubChem CID158754586
Molecular FormulaC25H27NNaO5P
Molecular Weight475.46 g/mol
Exact Mass475.15
IUPAC Namesodium [4-benzoyl-2-(diethylaminomethyl)-6-methylphenyl] phenyl phosphate
SMILESCCN(CC)Cc1cc(C(=O)c2ccccc2)cc(C)c1OP(=O)([O-])Oc1ccccc1.[Na+]
InChIInChI=1S/C25H28NO5P.Na/c1-4-26(5-2)18-22-17-21(24(27)20-12-8-6-9-13-20)16-19(3)25(22)31-32(28,29)30-23-14-10-7-11-15-23;/h6-17H,4-5,18H2,1-3H3,(H,28,29);/q;+1/p-1
InChIKeyINXFBDLDLSRGIL-UHFFFAOYSA-M
XLogP2.00
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 52.00
H-Bond Donors ≤ 50
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-benzoyl-2-(diethylaminomethyl)-6-methylphenyl] phenyl phosphate?
The IUPAC name of sodium [4-benzoyl-2-(diethylaminomethyl)-6-methylphenyl] phenyl phosphate (CID 158754586) is sodium [4-benzoyl-2-(diethylaminomethyl)-6-methylphenyl] phenyl phosphate.
What is the SMILES notation for sodium [4-benzoyl-2-(diethylaminomethyl)-6-methylphenyl] phenyl phosphate?
The canonical SMILES for sodium [4-benzoyl-2-(diethylaminomethyl)-6-methylphenyl] phenyl phosphate is CCN(CC)Cc1cc(C(=O)c2ccccc2)cc(C)c1OP(=O)([O-])Oc1ccccc1.[Na+].
What is the InChIKey of sodium [4-benzoyl-2-(diethylaminomethyl)-6-methylphenyl] phenyl phosphate?
The InChIKey is INXFBDLDLSRGIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H28NO5P.Na/c1-4-26(5-2)18-22-17-21(24(27)20-12-8-6-9-13-20)16-19(3)25(22)31-32(28,29)30-23-14-10-7-11-15-23;/h6-17H,4-5,18H2,1-3H3,(H,28,29);/q;+1/p-1.
What are the key properties of sodium [4-benzoyl-2-(diethylaminomethyl)-6-methylphenyl] phenyl phosphate?
sodium [4-benzoyl-2-(diethylaminomethyl)-6-methylphenyl] phenyl phosphate has a molecular weight of 475.46 g/mol, XLogP of 2.00, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [4-benzoyl-2-(diethylaminomethyl)-6-methylphenyl] phenyl phosphate is sourced from PubChem (CID 158754586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).