[hydroxy-(4-propan-2-ylphenoxy)phosphoryl] benzoate

C16H17O5P — CID 175426192

IUPAC[hydroxy-(4-propan-2-ylphenoxy)phosphoryl] benzoate
SMILESCC(C)c1ccc(OP(=O)(O)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H17O5P/c1-12(2)13-8-10-15(11-9-13)20-22(18,19)21-16(17)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,18,19)
InChIKeyKSXZPSBZKOABFC-UHFFFAOYSA-N
MW320.28 g/mol
LogP4.15
Rot. Bonds5

About [hydroxy-(4-propan-2-ylphenoxy)phosphoryl] benzoate

[hydroxy-(4-propan-2-ylphenoxy)phosphoryl] benzoate (PubChem CID 175426192) has the molecular formula C16H17O5P and a molecular weight of 320.28 g/mol. Its IUPAC name is [hydroxy-(4-propan-2-ylphenoxy)phosphoryl] benzoate.

Molecular Properties

Compound Name[hydroxy-(4-propan-2-ylphenoxy)phosphoryl] benzoate
PubChem CID175426192
Molecular FormulaC16H17O5P
Molecular Weight320.28 g/mol
Exact Mass320.08
IUPAC Name[hydroxy-(4-propan-2-ylphenoxy)phosphoryl] benzoate
SMILESCC(C)c1ccc(OP(=O)(O)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H17O5P/c1-12(2)13-8-10-15(11-9-13)20-22(18,19)21-16(17)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,18,19)
InChIKeyKSXZPSBZKOABFC-UHFFFAOYSA-N
XLogP4.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-propan-2-ylphenyl) propyl hydrogen phosphate
CID 175182097
sodium;hydride;(4-propan-2-ylphenyl) dihydrogen phosphate
CID 174297750
[hydroxy(phenoxy)phosphoryl] acetate
CID 10198286
1-phenyl-2-(4-propan-2-ylphenoxy)propan-1-one
CID 43411936
benzoyl phenyl phosphate
CID 21138904
azane;phosphono benzoate
CID 174881549
[2-oxo-2-phenyl-1-(4-propan-2-ylbenzoyl)oxyethyl] 4-propan-2-ylbenzoate
CID 175385825
bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate
CID 91739884
1-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]ethyl 2-methylprop-2-enoate
CID 141489646
1,4-di(propan-2-yl)benzene;phosphoric acid
CID 174794178
magnesium;hydride;phosphono bis(4-propan-2-ylphenyl) phosphate
CID 173440052
diphenyl hydrogen phosphate;dihydrate
CID 21115845

Frequently Asked Questions

What is the IUPAC name of [hydroxy-(4-propan-2-ylphenoxy)phosphoryl] benzoate?
The IUPAC name of [hydroxy-(4-propan-2-ylphenoxy)phosphoryl] benzoate (CID 175426192) is [hydroxy-(4-propan-2-ylphenoxy)phosphoryl] benzoate.
What is the SMILES notation for [hydroxy-(4-propan-2-ylphenoxy)phosphoryl] benzoate?
The canonical SMILES for [hydroxy-(4-propan-2-ylphenoxy)phosphoryl] benzoate is CC(C)c1ccc(OP(=O)(O)OC(=O)c2ccccc2)cc1.
What is the InChIKey of [hydroxy-(4-propan-2-ylphenoxy)phosphoryl] benzoate?
The InChIKey is KSXZPSBZKOABFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17O5P/c1-12(2)13-8-10-15(11-9-13)20-22(18,19)21-16(17)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,18,19).
What are the key properties of [hydroxy-(4-propan-2-ylphenoxy)phosphoryl] benzoate?
[hydroxy-(4-propan-2-ylphenoxy)phosphoryl] benzoate has a molecular weight of 320.28 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-(4-propan-2-ylphenoxy)phosphoryl] benzoate is sourced from PubChem (CID 175426192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).