[4-[2-[4-[hydroxy-(4-methylphenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] (4-methylphenyl) hydrogen phosphate

C29H30O8P2 — CID 23106977

IUPAC[4-[2-[4-[hydroxy-(4-methylphenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] (4-methylphenyl) hydrogen phosphate
SMILESCc1ccc(OP(=O)(O)Oc2ccc(C(C)(C)c3ccc(OP(=O)(O)Oc4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C29H30O8P2/c1-21-5-13-25(14-6-21)34-38(30,31)36-27-17-9-23(10-18-27)29(3,4)24-11-19-28(20-12-24)37-39(32,33)35-26-15-7-22(2)8-16-26/h5-20H,1-4H3,(H,30,31)(H,32,33)
InChIKeyDODPTZKRPHYPMG-UHFFFAOYSA-N
MW568.50 g/mol
LogP7.75
Rot. Bonds10

About [4-[2-[4-[hydroxy-(4-methylphenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] (4-methylphenyl) hydrogen phosphate

[4-[2-[4-[hydroxy-(4-methylphenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] (4-methylphenyl) hydrogen phosphate (PubChem CID 23106977) has the molecular formula C29H30O8P2 and a molecular weight of 568.50 g/mol. Its IUPAC name is [4-[2-[4-[hydroxy-(4-methylphenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] (4-methylphenyl) hydrogen phosphate.

Molecular Properties

Compound Name[4-[2-[4-[hydroxy-(4-methylphenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] (4-methylphenyl) hydrogen phosphate
PubChem CID23106977
Molecular FormulaC29H30O8P2
Molecular Weight568.50 g/mol
Exact Mass568.14
IUPAC Name[4-[2-[4-[hydroxy-(4-methylphenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] (4-methylphenyl) hydrogen phosphate
SMILESCc1ccc(OP(=O)(O)Oc2ccc(C(C)(C)c3ccc(OP(=O)(O)Oc4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C29H30O8P2/c1-21-5-13-25(14-6-21)34-38(30,31)36-27-17-9-23(10-18-27)29(3,4)24-11-19-28(20-12-24)37-39(32,33)35-26-15-7-22(2)8-16-26/h5-20H,1-4H3,(H,30,31)(H,32,33)
InChIKeyDODPTZKRPHYPMG-UHFFFAOYSA-N
XLogP7.75
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.50
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium;bis(4-tert-butylphenyl) hydrogen phosphate;hydride
CID 174748805
4-[hydroxy-(4-methylphenoxy)phosphoryl]oxybenzoic acid
CID 71331221
(3-hydroxy-2,2-dimethylpropyl) [4-[2-[4-[hydroxy-(3-hydroxy-2,2-dimethylpropoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] hydrogen phosphate
CID 22278044
1,3,5-tris[4-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phenoxy]benzene
CID 102304470
bis[4-(trichloromethyl)phenyl] hydrogen phosphate
CID 87933742
[4-[2-(4-dimethoxyphosphoryloxyphenyl)propan-2-yl]phenyl] dimethyl phosphate
CID 123731391
tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
CID 20610670
[hydroxy(phenoxy)phosphoryl] bis(4-methylphenyl) phosphate
CID 87480708
(4-methylphenyl) 2-methylpropyl hydrogen phosphate
CID 175181889
1-methoxy-4-[1-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-1-(4-methylphenyl)ethyl]benzene
CID 118446717
3-[hydroxy-(4-methylphenoxy)phosphoryl]oxypropanoic acid
CID 175308769
diiminoazanium;diphenyl hydrogen phosphate;toluene
CID 174944323

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[hydroxy-(4-methylphenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] (4-methylphenyl) hydrogen phosphate?
The IUPAC name of [4-[2-[4-[hydroxy-(4-methylphenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] (4-methylphenyl) hydrogen phosphate (CID 23106977) is [4-[2-[4-[hydroxy-(4-methylphenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] (4-methylphenyl) hydrogen phosphate.
What is the SMILES notation for [4-[2-[4-[hydroxy-(4-methylphenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] (4-methylphenyl) hydrogen phosphate?
The canonical SMILES for [4-[2-[4-[hydroxy-(4-methylphenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] (4-methylphenyl) hydrogen phosphate is Cc1ccc(OP(=O)(O)Oc2ccc(C(C)(C)c3ccc(OP(=O)(O)Oc4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[2-[4-[hydroxy-(4-methylphenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] (4-methylphenyl) hydrogen phosphate?
The InChIKey is DODPTZKRPHYPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O8P2/c1-21-5-13-25(14-6-21)34-38(30,31)36-27-17-9-23(10-18-27)29(3,4)24-11-19-28(20-12-24)37-39(32,33)35-26-15-7-22(2)8-16-26/h5-20H,1-4H3,(H,30,31)(H,32,33).
What are the key properties of [4-[2-[4-[hydroxy-(4-methylphenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] (4-methylphenyl) hydrogen phosphate?
[4-[2-[4-[hydroxy-(4-methylphenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] (4-methylphenyl) hydrogen phosphate has a molecular weight of 568.50 g/mol, XLogP of 7.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[hydroxy-(4-methylphenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] (4-methylphenyl) hydrogen phosphate is sourced from PubChem (CID 23106977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).