sodium [3-[3-oxo-3-(2,4,6-trimethoxyphenyl)propyl]phenyl] phenyl phosphate

C24H24NaO8P — CID 23708476

IUPACsodium [3-[3-oxo-3-(2,4,6-trimethoxyphenyl)propyl]phenyl] phenyl phosphate
SMILESCOc1cc(OC)c(C(=O)CCc2cccc(OP(=O)([O-])Oc3ccccc3)c2)c(OC)c1.[Na+]
InChIInChI=1S/C24H25O8P.Na/c1-28-20-15-22(29-2)24(23(16-20)30-3)21(25)13-12-17-8-7-11-19(14-17)32-33(26,27)31-18-9-5-4-6-10-18;/h4-11,14-16H,12-13H2,1-3H3,(H,26,27);/q;+1/p-1
InChIKeySWQXEXMGDNKAQU-UHFFFAOYSA-M
MW494.41 g/mol
LogP1.46
Rot. Bonds11

About sodium [3-[3-oxo-3-(2,4,6-trimethoxyphenyl)propyl]phenyl] phenyl phosphate

sodium [3-[3-oxo-3-(2,4,6-trimethoxyphenyl)propyl]phenyl] phenyl phosphate (PubChem CID 23708476) has the molecular formula C24H24NaO8P and a molecular weight of 494.41 g/mol. Its IUPAC name is sodium [3-[3-oxo-3-(2,4,6-trimethoxyphenyl)propyl]phenyl] phenyl phosphate.

Molecular Properties

Compound Namesodium [3-[3-oxo-3-(2,4,6-trimethoxyphenyl)propyl]phenyl] phenyl phosphate
PubChem CID23708476
Molecular FormulaC24H24NaO8P
Molecular Weight494.41 g/mol
Exact Mass494.11
IUPAC Namesodium [3-[3-oxo-3-(2,4,6-trimethoxyphenyl)propyl]phenyl] phenyl phosphate
SMILESCOc1cc(OC)c(C(=O)CCc2cccc(OP(=O)([O-])Oc3ccccc3)c2)c(OC)c1.[Na+]
InChIInChI=1S/C24H25O8P.Na/c1-28-20-15-22(29-2)24(23(16-20)30-3)21(25)13-12-17-8-7-11-19(14-17)32-33(26,27)31-18-9-5-4-6-10-18;/h4-11,14-16H,12-13H2,1-3H3,(H,26,27);/q;+1/p-1
InChIKeySWQXEXMGDNKAQU-UHFFFAOYSA-M
XLogP1.46
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze sodium [3-[3-oxo-3-(2,4,6-trimethoxyphenyl)propyl]phenyl] phenyl 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-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]phenyl] phenyl hydrogen phosphate
CID 21410784
sodium (2,6-dimethoxyphenyl) [3-(3-oxo-2,3-diphenylpropyl)phenyl] phosphate
CID 23708356
1-(2,6-dimethylphenyl)-3-(3-methoxyphenyl)propan-1-one
CID 24725838
sodium [4-[3-(3-acetamidophenyl)-3-oxopropyl]phenyl] phenyl phosphate
CID 23708370
sodium (2,6-dimethylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] phosphate
CID 23708462
1-(2-methoxy-6-sulfanylphenyl)-3-phenylpropan-1-one
CID 67135833
1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)-3-phenylpropan-1-one
CID 15747330
5-(3-methoxyphenyl)-2-oxopentanoic acid
CID 57090432
1-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenylmethoxyethanone
CID 102233436
[4-[3-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propanoyl]-3,5-di(propanoyloxy)phenyl] propanoate
CID 21410384
sodium [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]phenyl] phenyl phosphate
CID 23696469
2,6-dichloro-4-[3-(3-methoxyphenyl)propanoyl]benzoic acid
CID 167567818

Frequently Asked Questions

What is the IUPAC name of sodium [3-[3-oxo-3-(2,4,6-trimethoxyphenyl)propyl]phenyl] phenyl phosphate?
The IUPAC name of sodium [3-[3-oxo-3-(2,4,6-trimethoxyphenyl)propyl]phenyl] phenyl phosphate (CID 23708476) is sodium [3-[3-oxo-3-(2,4,6-trimethoxyphenyl)propyl]phenyl] phenyl phosphate.
What is the SMILES notation for sodium [3-[3-oxo-3-(2,4,6-trimethoxyphenyl)propyl]phenyl] phenyl phosphate?
The canonical SMILES for sodium [3-[3-oxo-3-(2,4,6-trimethoxyphenyl)propyl]phenyl] phenyl phosphate is COc1cc(OC)c(C(=O)CCc2cccc(OP(=O)([O-])Oc3ccccc3)c2)c(OC)c1.[Na+].
What is the InChIKey of sodium [3-[3-oxo-3-(2,4,6-trimethoxyphenyl)propyl]phenyl] phenyl phosphate?
The InChIKey is SWQXEXMGDNKAQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25O8P.Na/c1-28-20-15-22(29-2)24(23(16-20)30-3)21(25)13-12-17-8-7-11-19(14-17)32-33(26,27)31-18-9-5-4-6-10-18;/h4-11,14-16H,12-13H2,1-3H3,(H,26,27);/q;+1/p-1.
What are the key properties of sodium [3-[3-oxo-3-(2,4,6-trimethoxyphenyl)propyl]phenyl] phenyl phosphate?
sodium [3-[3-oxo-3-(2,4,6-trimethoxyphenyl)propyl]phenyl] phenyl phosphate has a molecular weight of 494.41 g/mol, XLogP of 1.46, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [3-[3-oxo-3-(2,4,6-trimethoxyphenyl)propyl]phenyl] phenyl phosphate is sourced from PubChem (CID 23708476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).