sodium;2-[(4-chlorophenyl)methyl]-3-(4-hydroxyphenyl)-1-phenylpropan-1-one;phenyl hydrogen phosphate

C28H25ClNaO6P — CID 70605440

IUPACsodium;2-[(4-chlorophenyl)methyl]-3-(4-hydroxyphenyl)-1-phenylpropan-1-one;phenyl hydrogen phosphate
SMILESO=C(c1ccccc1)C(Cc1ccc(O)cc1)Cc1ccc(Cl)cc1.O=P([O-])(O)Oc1ccccc1.[Na+]
InChIInChI=1S/C22H19ClO2.C6H7O4P.Na/c23-20-10-6-16(7-11-20)14-19(15-17-8-12-21(24)13-9-17)22(25)18-4-2-1-3-5-18;7-11(8,9)10-6-4-2-1-3-5-6;/h1-13,19,24H,14-15H2;1-5H,(H2,7,8,9);/q;;+1/p-1
InChIKeyNEMFBLGXIFYTEI-UHFFFAOYSA-M
MW546.92 g/mol
LogP2.86
Rot. Bonds8

About sodium;2-[(4-chlorophenyl)methyl]-3-(4-hydroxyphenyl)-1-phenylpropan-1-one;phenyl hydrogen phosphate

sodium;2-[(4-chlorophenyl)methyl]-3-(4-hydroxyphenyl)-1-phenylpropan-1-one;phenyl hydrogen phosphate (PubChem CID 70605440) has the molecular formula C28H25ClNaO6P and a molecular weight of 546.92 g/mol. Its IUPAC name is sodium;2-[(4-chlorophenyl)methyl]-3-(4-hydroxyphenyl)-1-phenylpropan-1-one;phenyl hydrogen phosphate.

Molecular Properties

Compound Namesodium;2-[(4-chlorophenyl)methyl]-3-(4-hydroxyphenyl)-1-phenylpropan-1-one;phenyl hydrogen phosphate
PubChem CID70605440
Molecular FormulaC28H25ClNaO6P
Molecular Weight546.92 g/mol
Exact Mass546.10
IUPAC Namesodium;2-[(4-chlorophenyl)methyl]-3-(4-hydroxyphenyl)-1-phenylpropan-1-one;phenyl hydrogen phosphate
SMILESO=C(c1ccccc1)C(Cc1ccc(O)cc1)Cc1ccc(Cl)cc1.O=P([O-])(O)Oc1ccccc1.[Na+]
InChIInChI=1S/C22H19ClO2.C6H7O4P.Na/c23-20-10-6-16(7-11-20)14-19(15-17-8-12-21(24)13-9-17)22(25)18-4-2-1-3-5-18;7-11(8,9)10-6-4-2-1-3-5-6;/h1-13,19,24H,14-15H2;1-5H,(H2,7,8,9);/q;;+1/p-1
InChIKeyNEMFBLGXIFYTEI-UHFFFAOYSA-M
XLogP2.86
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.92
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium;2-[(4-chlorophenyl)methyl]-3-(4-hydroxyphenyl)-1-phenylpropan-1-one;phenyl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2-[(4-chlorophenyl)methyl]-3-oxo-3-phenylpropyl]phenyl] phenyl hydrogen phosphate
CID 70605204
(4-chlorophenyl)methyl-phenoxyphosphinic acid
CID 22932200
2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione
CID 102401186
cesium phenyl hydrogen phosphate
CID 175568082
3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-(2-hydroxyphenyl)propan-1-one
CID 154710089
(4-chlorophenyl) phenyl phosphate
CID 71363636
2-(4-chlorophenoxy)-3-(4-hydroxyphenyl)propanoic acid
CID 91594906
[4-(2,3-diamino-3-oxopropyl)phenyl] hydrogen phosphate
CID 59010907
sodium [4-[2-(4-hydroxyphenyl)hexanoyl]phenyl] phenyl phosphate
CID 23708446
N-[2-(4-chlorophenyl)-1-dimethoxyphosphorylethyl]benzamide
CID 100927094
2-benzyl-3-methoxy-1-phenylpropan-1-one
CID 177312202
2,2-bis(4-chlorophenoxy)-1-phenylethanone
CID 54253239

Frequently Asked Questions

What is the IUPAC name of sodium;2-[(4-chlorophenyl)methyl]-3-(4-hydroxyphenyl)-1-phenylpropan-1-one;phenyl hydrogen phosphate?
The IUPAC name of sodium;2-[(4-chlorophenyl)methyl]-3-(4-hydroxyphenyl)-1-phenylpropan-1-one;phenyl hydrogen phosphate (CID 70605440) is sodium;2-[(4-chlorophenyl)methyl]-3-(4-hydroxyphenyl)-1-phenylpropan-1-one;phenyl hydrogen phosphate.
What is the SMILES notation for sodium;2-[(4-chlorophenyl)methyl]-3-(4-hydroxyphenyl)-1-phenylpropan-1-one;phenyl hydrogen phosphate?
The canonical SMILES for sodium;2-[(4-chlorophenyl)methyl]-3-(4-hydroxyphenyl)-1-phenylpropan-1-one;phenyl hydrogen phosphate is O=C(c1ccccc1)C(Cc1ccc(O)cc1)Cc1ccc(Cl)cc1.O=P([O-])(O)Oc1ccccc1.[Na+].
What is the InChIKey of sodium;2-[(4-chlorophenyl)methyl]-3-(4-hydroxyphenyl)-1-phenylpropan-1-one;phenyl hydrogen phosphate?
The InChIKey is NEMFBLGXIFYTEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19ClO2.C6H7O4P.Na/c23-20-10-6-16(7-11-20)14-19(15-17-8-12-21(24)13-9-17)22(25)18-4-2-1-3-5-18;7-11(8,9)10-6-4-2-1-3-5-6;/h1-13,19,24H,14-15H2;1-5H,(H2,7,8,9);/q;;+1/p-1.
What are the key properties of sodium;2-[(4-chlorophenyl)methyl]-3-(4-hydroxyphenyl)-1-phenylpropan-1-one;phenyl hydrogen phosphate?
sodium;2-[(4-chlorophenyl)methyl]-3-(4-hydroxyphenyl)-1-phenylpropan-1-one;phenyl hydrogen phosphate has a molecular weight of 546.92 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[(4-chlorophenyl)methyl]-3-(4-hydroxyphenyl)-1-phenylpropan-1-one;phenyl hydrogen phosphate is sourced from PubChem (CID 70605440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).