[4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]phosphonic acid

C16H17O6P — CID 57153076

IUPAC[4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]phosphonic acid
SMILESCC(CC(=O)c1cc(O)ccc1P(=O)(O)O)c1cccc(O)c1
InChIInChI=1S/C16H17O6P/c1-10(11-3-2-4-12(17)8-11)7-15(19)14-9-13(18)5-6-16(14)23(20,21)22/h2-6,8-10,17-18H,7H2,1H3,(H2,20,21,22)
InChIKeyYLCINTSGWOEBCH-UHFFFAOYSA-N
MW336.28 g/mol
LogP2.28
Rot. Bonds5

About [4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]phosphonic acid

[4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]phosphonic acid (PubChem CID 57153076) has the molecular formula C16H17O6P and a molecular weight of 336.28 g/mol. Its IUPAC name is [4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]phosphonic acid
PubChem CID57153076
Molecular FormulaC16H17O6P
Molecular Weight336.28 g/mol
Exact Mass336.08
IUPAC Name[4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]phosphonic acid
SMILESCC(CC(=O)c1cc(O)ccc1P(=O)(O)O)c1cccc(O)c1
InChIInChI=1S/C16H17O6P/c1-10(11-3-2-4-12(17)8-11)7-15(19)14-9-13(18)5-6-16(14)23(20,21)22/h2-6,8-10,17-18H,7H2,1H3,(H2,20,21,22)
InChIKeyYLCINTSGWOEBCH-UHFFFAOYSA-N
XLogP2.28
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 52.28
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-(3-hydroxyphenyl)butanoyl]phenyl]phosphonic acid?
The IUPAC name of [4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]phosphonic acid (CID 57153076) is [4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]phosphonic acid.
What is the SMILES notation for [4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]phosphonic acid?
The canonical SMILES for [4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]phosphonic acid is CC(CC(=O)c1cc(O)ccc1P(=O)(O)O)c1cccc(O)c1.
What is the InChIKey of [4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]phosphonic acid?
The InChIKey is YLCINTSGWOEBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17O6P/c1-10(11-3-2-4-12(17)8-11)7-15(19)14-9-13(18)5-6-16(14)23(20,21)22/h2-6,8-10,17-18H,7H2,1H3,(H2,20,21,22).
What are the key properties of [4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]phosphonic acid?
[4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]phosphonic acid has a molecular weight of 336.28 g/mol, XLogP of 2.28, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]phosphonic acid is sourced from PubChem (CID 57153076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).