sodium (2,6-dimethoxyphenyl) [3-(3-oxo-2,3-diphenylpropyl)phenyl] phosphate

C29H26NaO7P — CID 23708356

IUPACsodium (2,6-dimethoxyphenyl) [3-(3-oxo-2,3-diphenylpropyl)phenyl] phosphate
SMILESCOc1cccc(OC)c1OP(=O)([O-])Oc1cccc(CC(C(=O)c2ccccc2)c2ccccc2)c1.[Na+]
InChIInChI=1S/C29H27O7P.Na/c1-33-26-17-10-18-27(34-2)29(26)36-37(31,32)35-24-16-9-11-21(19-24)20-25(22-12-5-3-6-13-22)28(30)23-14-7-4-8-15-23;/h3-19,25H,20H2,1-2H3,(H,31,32);/q;+1/p-1
InChIKeyPVDSYXLYZJAKKK-UHFFFAOYSA-M
MW540.48 g/mol
LogP2.84
Rot. Bonds11

About sodium (2,6-dimethoxyphenyl) [3-(3-oxo-2,3-diphenylpropyl)phenyl] phosphate

sodium (2,6-dimethoxyphenyl) [3-(3-oxo-2,3-diphenylpropyl)phenyl] phosphate (PubChem CID 23708356) has the molecular formula C29H26NaO7P and a molecular weight of 540.48 g/mol. Its IUPAC name is sodium (2,6-dimethoxyphenyl) [3-(3-oxo-2,3-diphenylpropyl)phenyl] phosphate.

Molecular Properties

Compound Namesodium (2,6-dimethoxyphenyl) [3-(3-oxo-2,3-diphenylpropyl)phenyl] phosphate
PubChem CID23708356
Molecular FormulaC29H26NaO7P
Molecular Weight540.48 g/mol
Exact Mass540.13
IUPAC Namesodium (2,6-dimethoxyphenyl) [3-(3-oxo-2,3-diphenylpropyl)phenyl] phosphate
SMILESCOc1cccc(OC)c1OP(=O)([O-])Oc1cccc(CC(C(=O)c2ccccc2)c2ccccc2)c1.[Na+]
InChIInChI=1S/C29H27O7P.Na/c1-33-26-17-10-18-27(34-2)29(26)36-37(31,32)35-24-16-9-11-21(19-24)20-25(22-12-5-3-6-13-22)28(30)23-14-7-4-8-15-23;/h3-19,25H,20H2,1-2H3,(H,31,32);/q;+1/p-1
InChIKeyPVDSYXLYZJAKKK-UHFFFAOYSA-M
XLogP2.84
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.48
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium [3-[3-oxo-3-(2,4,6-trimethoxyphenyl)propyl]phenyl] phenyl phosphate
CID 23708476
2-chloro-3-(3-methoxyphenyl)-1-phenylpropan-1-one
CID 82185120
(2R)-1,2-bis(4-methoxyphenyl)-3-phenylpropan-1-one
CID 95560671
(2S)-2-(2,3-dimethoxyphenyl)-3-(3-methoxyphenyl)propanoic acid
CID 99907324
(2S)-2,3-bis(3-methoxyphenyl)propanoic acid
CID 42051269
3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-phenylpropanoic acid
CID 22687005
sodium [4-[2-(4-hydroxyphenyl)hexanoyl]phenyl] phenyl phosphate
CID 23708446
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
(2S)-2-(4-chlorophenyl)-3-(3-methoxyphenyl)propanoic acid
CID 42051145
(3-methoxyphenyl)methyl 3-amino-2-phenylpropanoate
CID 62879024
3-[3-[3-(dimethylamino)propoxy]phenyl]-2-phenylpropanoic acid
CID 22680332
2-(4-methoxy-3-methylphenyl)-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 83952179

Frequently Asked Questions

What is the IUPAC name of sodium (2,6-dimethoxyphenyl) [3-(3-oxo-2,3-diphenylpropyl)phenyl] phosphate?
The IUPAC name of sodium (2,6-dimethoxyphenyl) [3-(3-oxo-2,3-diphenylpropyl)phenyl] phosphate (CID 23708356) is sodium (2,6-dimethoxyphenyl) [3-(3-oxo-2,3-diphenylpropyl)phenyl] phosphate.
What is the SMILES notation for sodium (2,6-dimethoxyphenyl) [3-(3-oxo-2,3-diphenylpropyl)phenyl] phosphate?
The canonical SMILES for sodium (2,6-dimethoxyphenyl) [3-(3-oxo-2,3-diphenylpropyl)phenyl] phosphate is COc1cccc(OC)c1OP(=O)([O-])Oc1cccc(CC(C(=O)c2ccccc2)c2ccccc2)c1.[Na+].
What is the InChIKey of sodium (2,6-dimethoxyphenyl) [3-(3-oxo-2,3-diphenylpropyl)phenyl] phosphate?
The InChIKey is PVDSYXLYZJAKKK-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H27O7P.Na/c1-33-26-17-10-18-27(34-2)29(26)36-37(31,32)35-24-16-9-11-21(19-24)20-25(22-12-5-3-6-13-22)28(30)23-14-7-4-8-15-23;/h3-19,25H,20H2,1-2H3,(H,31,32);/q;+1/p-1.
What are the key properties of sodium (2,6-dimethoxyphenyl) [3-(3-oxo-2,3-diphenylpropyl)phenyl] phosphate?
sodium (2,6-dimethoxyphenyl) [3-(3-oxo-2,3-diphenylpropyl)phenyl] phosphate has a molecular weight of 540.48 g/mol, XLogP of 2.84, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2,6-dimethoxyphenyl) [3-(3-oxo-2,3-diphenylpropyl)phenyl] phosphate is sourced from PubChem (CID 23708356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).