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

C16H19O5P — CID 57282972

IUPAC[3-hydroxy-2-[2-(3-hydroxyphenyl)butyl]phenyl]phosphonic acid
SMILESCCC(Cc1c(O)cccc1P(=O)(O)O)c1cccc(O)c1
InChIInChI=1S/C16H19O5P/c1-2-11(12-5-3-6-13(17)9-12)10-14-15(18)7-4-8-16(14)22(19,20)21/h3-9,11,17-18H,2,10H2,1H3,(H2,19,20,21)
InChIKeyISNNYPGLRMPYCC-UHFFFAOYSA-N
MW322.30 g/mol
LogP2.64
Rot. Bonds5

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

[3-hydroxy-2-[2-(3-hydroxyphenyl)butyl]phenyl]phosphonic acid (PubChem CID 57282972) has the molecular formula C16H19O5P and a molecular weight of 322.30 g/mol. Its IUPAC name is [3-hydroxy-2-[2-(3-hydroxyphenyl)butyl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[3-hydroxy-2-[2-(3-hydroxyphenyl)butyl]phenyl]phosphonic acid
PubChem CID57282972
Molecular FormulaC16H19O5P
Molecular Weight322.30 g/mol
Exact Mass322.10
IUPAC Name[3-hydroxy-2-[2-(3-hydroxyphenyl)butyl]phenyl]phosphonic acid
SMILESCCC(Cc1c(O)cccc1P(=O)(O)O)c1cccc(O)c1
InChIInChI=1S/C16H19O5P/c1-2-11(12-5-3-6-13(17)9-12)10-14-15(18)7-4-8-16(14)22(19,20)21/h3-9,11,17-18H,2,10H2,1H3,(H2,19,20,21)
InChIKeyISNNYPGLRMPYCC-UHFFFAOYSA-N
XLogP2.64
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[2-(3-hydroxyphenyl)butyl]phenyl]phosphonic acid?
The IUPAC name of [3-hydroxy-2-[2-(3-hydroxyphenyl)butyl]phenyl]phosphonic acid (CID 57282972) is [3-hydroxy-2-[2-(3-hydroxyphenyl)butyl]phenyl]phosphonic acid.
What is the SMILES notation for [3-hydroxy-2-[2-(3-hydroxyphenyl)butyl]phenyl]phosphonic acid?
The canonical SMILES for [3-hydroxy-2-[2-(3-hydroxyphenyl)butyl]phenyl]phosphonic acid is CCC(Cc1c(O)cccc1P(=O)(O)O)c1cccc(O)c1.
What is the InChIKey of [3-hydroxy-2-[2-(3-hydroxyphenyl)butyl]phenyl]phosphonic acid?
The InChIKey is ISNNYPGLRMPYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19O5P/c1-2-11(12-5-3-6-13(17)9-12)10-14-15(18)7-4-8-16(14)22(19,20)21/h3-9,11,17-18H,2,10H2,1H3,(H2,19,20,21).
What are the key properties of [3-hydroxy-2-[2-(3-hydroxyphenyl)butyl]phenyl]phosphonic acid?
[3-hydroxy-2-[2-(3-hydroxyphenyl)butyl]phenyl]phosphonic acid has a molecular weight of 322.30 g/mol, XLogP of 2.64, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[2-(3-hydroxyphenyl)butyl]phenyl]phosphonic acid is sourced from PubChem (CID 57282972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).