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

C32H30NaO8P — CID 157218973

IUPACsodium bis[4-[3-(2-hydroxyphenyl)-3-oxopropyl]-3-methylphenyl] phosphate
SMILESCc1cc(OP(=O)([O-])Oc2ccc(CCC(=O)c3ccccc3O)c(C)c2)ccc1CCC(=O)c1ccccc1O.[Na+]
InChIInChI=1S/C32H31O8P.Na/c1-21-19-25(15-11-23(21)13-17-31(35)27-7-3-5-9-29(27)33)39-41(37,38)40-26-16-12-24(22(2)20-26)14-18-32(36)28-8-4-6-10-30(28)34;/h3-12,15-16,19-20,33-34H,13-14,17-18H2,1-2H3,(H,37,38);/q;+1/p-1
InChIKeyASTIYINLUIRGIA-UHFFFAOYSA-M
MW596.55 g/mol
LogP3.28
Rot. Bonds12

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

sodium bis[4-[3-(2-hydroxyphenyl)-3-oxopropyl]-3-methylphenyl] phosphate (PubChem CID 157218973) has the molecular formula C32H30NaO8P and a molecular weight of 596.55 g/mol. Its IUPAC name is sodium bis[4-[3-(2-hydroxyphenyl)-3-oxopropyl]-3-methylphenyl] phosphate.

Molecular Properties

Compound Namesodium bis[4-[3-(2-hydroxyphenyl)-3-oxopropyl]-3-methylphenyl] phosphate
PubChem CID157218973
Molecular FormulaC32H30NaO8P
Molecular Weight596.55 g/mol
Exact Mass596.16
IUPAC Namesodium bis[4-[3-(2-hydroxyphenyl)-3-oxopropyl]-3-methylphenyl] phosphate
SMILESCc1cc(OP(=O)([O-])Oc2ccc(CCC(=O)c3ccccc3O)c(C)c2)ccc1CCC(=O)c1ccccc1O.[Na+]
InChIInChI=1S/C32H31O8P.Na/c1-21-19-25(15-11-23(21)13-17-31(35)27-7-3-5-9-29(27)33)39-41(37,38)40-26-16-12-24(22(2)20-26)14-18-32(36)28-8-4-6-10-30(28)34;/h3-12,15-16,19-20,33-34H,13-14,17-18H2,1-2H3,(H,37,38);/q;+1/p-1
InChIKeyASTIYINLUIRGIA-UHFFFAOYSA-M
XLogP3.28
TPSA133.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.55
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyphenyl)-3-(2-methylphenyl)propan-1-one
CID 90102883
sodium bis[3-ethyl-4-[3-(2-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] phosphate
CID 158397775
3-(2-methyl-4-phenoxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
CID 129220866
sodium (2,6-dimethylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] phosphate
CID 23708462
1,4-bis(2-hydroxyphenyl)butane-1,4-dione
CID 3624355
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
sodium [3-[3-oxo-3-(2,4,6-trimethoxyphenyl)propyl]phenyl] phenyl phosphate
CID 23708476
bis[4-[3-(2,4-dimethoxyphenyl)propanoyl]-3-methoxyphenyl] hydrogen phosphate
CID 21436861
2-hydroxy-N-[2-[(2-hydroxy-4-methoxyphenyl)methylamino]ethyl]benzamide;manganese
CID 67559134
sodium [4-[3-(3-acetamidophenyl)-3-oxopropyl]phenyl] phenyl phosphate
CID 23708370
sodium (4-methoxyphenyl) [3-(2,4,6-trimethylbenzoyl)phenyl] phosphate
CID 23708345
sodium [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]phenyl] phenyl phosphate
CID 23696469

Frequently Asked Questions

What is the IUPAC name of sodium bis[4-[3-(2-hydroxyphenyl)-3-oxopropyl]-3-methylphenyl] phosphate?
The IUPAC name of sodium bis[4-[3-(2-hydroxyphenyl)-3-oxopropyl]-3-methylphenyl] phosphate (CID 157218973) is sodium bis[4-[3-(2-hydroxyphenyl)-3-oxopropyl]-3-methylphenyl] phosphate.
What is the SMILES notation for sodium bis[4-[3-(2-hydroxyphenyl)-3-oxopropyl]-3-methylphenyl] phosphate?
The canonical SMILES for sodium bis[4-[3-(2-hydroxyphenyl)-3-oxopropyl]-3-methylphenyl] phosphate is Cc1cc(OP(=O)([O-])Oc2ccc(CCC(=O)c3ccccc3O)c(C)c2)ccc1CCC(=O)c1ccccc1O.[Na+].
What is the InChIKey of sodium bis[4-[3-(2-hydroxyphenyl)-3-oxopropyl]-3-methylphenyl] phosphate?
The InChIKey is ASTIYINLUIRGIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H31O8P.Na/c1-21-19-25(15-11-23(21)13-17-31(35)27-7-3-5-9-29(27)33)39-41(37,38)40-26-16-12-24(22(2)20-26)14-18-32(36)28-8-4-6-10-30(28)34;/h3-12,15-16,19-20,33-34H,13-14,17-18H2,1-2H3,(H,37,38);/q;+1/p-1.
What are the key properties of sodium bis[4-[3-(2-hydroxyphenyl)-3-oxopropyl]-3-methylphenyl] phosphate?
sodium bis[4-[3-(2-hydroxyphenyl)-3-oxopropyl]-3-methylphenyl] phosphate has a molecular weight of 596.55 g/mol, XLogP of 3.28, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium bis[4-[3-(2-hydroxyphenyl)-3-oxopropyl]-3-methylphenyl] phosphate is sourced from PubChem (CID 157218973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).