[4-hydroxy-2-[3-(4-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate

C16H19O6P — CID 22673959

IUPAC[4-hydroxy-2-[3-(4-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate
SMILESCC(CCc1cc(O)ccc1OP(=O)(O)O)c1ccc(O)cc1
InChIInChI=1S/C16H19O6P/c1-11(12-4-6-14(17)7-5-12)2-3-13-10-15(18)8-9-16(13)22-23(19,20)21/h4-11,17-18H,2-3H2,1H3,(H2,19,20,21)
InChIKeyJNHPLHWOSKIXHN-UHFFFAOYSA-N
MW338.30 g/mol
LogP3.31
Rot. Bonds6

About [4-hydroxy-2-[3-(4-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate

[4-hydroxy-2-[3-(4-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate (PubChem CID 22673959) has the molecular formula C16H19O6P and a molecular weight of 338.30 g/mol. Its IUPAC name is [4-hydroxy-2-[3-(4-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-hydroxy-2-[3-(4-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate
PubChem CID22673959
Molecular FormulaC16H19O6P
Molecular Weight338.30 g/mol
Exact Mass338.09
IUPAC Name[4-hydroxy-2-[3-(4-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate
SMILESCC(CCc1cc(O)ccc1OP(=O)(O)O)c1ccc(O)cc1
InChIInChI=1S/C16H19O6P/c1-11(12-4-6-14(17)7-5-12)2-3-13-10-15(18)8-9-16(13)22-23(19,20)21/h4-11,17-18H,2-3H2,1H3,(H2,19,20,21)
InChIKeyJNHPLHWOSKIXHN-UHFFFAOYSA-N
XLogP3.31
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-[3-(4-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-hydroxy-2-[3-(4-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate (CID 22673959) is [4-hydroxy-2-[3-(4-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-hydroxy-2-[3-(4-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-hydroxy-2-[3-(4-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate is CC(CCc1cc(O)ccc1OP(=O)(O)O)c1ccc(O)cc1.
What is the InChIKey of [4-hydroxy-2-[3-(4-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate?
The InChIKey is JNHPLHWOSKIXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19O6P/c1-11(12-4-6-14(17)7-5-12)2-3-13-10-15(18)8-9-16(13)22-23(19,20)21/h4-11,17-18H,2-3H2,1H3,(H2,19,20,21).
What are the key properties of [4-hydroxy-2-[3-(4-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate?
[4-hydroxy-2-[3-(4-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate has a molecular weight of 338.30 g/mol, XLogP of 3.31, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-[3-(4-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 22673959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).