sodium bis[3-ethyl-4-[3-(2-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] phosphate

C36H38NaO10P — CID 158397775

IUPACsodium bis[3-ethyl-4-[3-(2-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] phosphate
SMILESCCc1c(CCC(=O)c2ccccc2O)ccc(OP(=O)([O-])Oc2ccc(CCC(=O)c3ccccc3O)c(CC)c2OC)c1OC.[Na+]
InChIInChI=1S/C36H39O10P.Na/c1-5-25-23(15-19-31(39)27-11-7-9-13-29(27)37)17-21-33(35(25)43-3)45-47(41,42)46-34-22-18-24(26(6-2)36(34)44-4)16-20-32(40)28-12-8-10-14-30(28)38;/h7-14,17-18,21-22,37-38H,5-6,15-16,19-20H2,1-4H3,(H,41,42);/q;+1/p-1
InChIKeyGXSNUPBVIXFDPH-UHFFFAOYSA-M
MW684.65 g/mol
LogP3.80
Rot. Bonds16

About sodium bis[3-ethyl-4-[3-(2-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] phosphate

sodium bis[3-ethyl-4-[3-(2-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] phosphate (PubChem CID 158397775) has the molecular formula C36H38NaO10P and a molecular weight of 684.65 g/mol. Its IUPAC name is sodium bis[3-ethyl-4-[3-(2-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] phosphate.

Molecular Properties

Compound Namesodium bis[3-ethyl-4-[3-(2-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] phosphate
PubChem CID158397775
Molecular FormulaC36H38NaO10P
Molecular Weight684.65 g/mol
Exact Mass684.21
IUPAC Namesodium bis[3-ethyl-4-[3-(2-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] phosphate
SMILESCCc1c(CCC(=O)c2ccccc2O)ccc(OP(=O)([O-])Oc2ccc(CCC(=O)c3ccccc3O)c(CC)c2OC)c1OC.[Na+]
InChIInChI=1S/C36H39O10P.Na/c1-5-25-23(15-19-31(39)27-11-7-9-13-29(27)37)17-21-33(35(25)43-3)45-47(41,42)46-34-22-18-24(26(6-2)36(34)44-4)16-20-32(40)28-12-8-10-14-30(28)38;/h7-14,17-18,21-22,37-38H,5-6,15-16,19-20H2,1-4H3,(H,41,42);/q;+1/p-1
InChIKeyGXSNUPBVIXFDPH-UHFFFAOYSA-M
XLogP3.80
TPSA151.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.65
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

sodium bis[4-[3-(2-hydroxyphenyl)-3-oxopropyl]-3-methylphenyl] phosphate
CID 157218973
3-ethyl-2-methoxy-4-propylphenol
CID 67547848
1-(2-hydroxyphenyl)-3-(2-methylphenyl)propan-1-one
CID 90102883
1-(2,4-dihydroxy-3-methoxyphenyl)-3-phenylpropan-1-one
CID 86236273
1,4-bis(2-hydroxyphenyl)butane-1,4-dione
CID 3624355
1-(2,4-dihydroxyphenyl)-3-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]propan-1-one
CID 57243748
1-(3-hydroxy-2-methoxyphenyl)pentane-1,4-dione
CID 155288895
3-(3,4-diethyl-2-methoxyphenoxy)-3-oxopropanoic acid
CID 67244042
2-(2,3,4-triethylphenoxy)phenol
CID 67179533
1-(2-hydroxy-3-methoxyphenyl)-3-phenylpropan-1-one
CID 12503889
1-(2-ethyl-4-hydroxy-3-methoxyphenyl)ethanone
CID 147717249
4-(2-ethyl-3,4-dimethoxyphenyl)butan-1-amine
CID 117347670

Frequently Asked Questions

What is the IUPAC name of sodium bis[3-ethyl-4-[3-(2-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] phosphate?
The IUPAC name of sodium bis[3-ethyl-4-[3-(2-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] phosphate (CID 158397775) is sodium bis[3-ethyl-4-[3-(2-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] phosphate.
What is the SMILES notation for sodium bis[3-ethyl-4-[3-(2-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] phosphate?
The canonical SMILES for sodium bis[3-ethyl-4-[3-(2-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] phosphate is CCc1c(CCC(=O)c2ccccc2O)ccc(OP(=O)([O-])Oc2ccc(CCC(=O)c3ccccc3O)c(CC)c2OC)c1OC.[Na+].
What is the InChIKey of sodium bis[3-ethyl-4-[3-(2-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] phosphate?
The InChIKey is GXSNUPBVIXFDPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H39O10P.Na/c1-5-25-23(15-19-31(39)27-11-7-9-13-29(27)37)17-21-33(35(25)43-3)45-47(41,42)46-34-22-18-24(26(6-2)36(34)44-4)16-20-32(40)28-12-8-10-14-30(28)38;/h7-14,17-18,21-22,37-38H,5-6,15-16,19-20H2,1-4H3,(H,41,42);/q;+1/p-1.
What are the key properties of sodium bis[3-ethyl-4-[3-(2-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] phosphate?
sodium bis[3-ethyl-4-[3-(2-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] phosphate has a molecular weight of 684.65 g/mol, XLogP of 3.80, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium bis[3-ethyl-4-[3-(2-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] phosphate is sourced from PubChem (CID 158397775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).