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

C16H20NO5P — CID 57144956

IUPAC[5-hydroxy-2-[2-(3-hydroxyphenyl)butyl]anilino]phosphonic acid
SMILESCCC(Cc1ccc(O)cc1NP(=O)(O)O)c1cccc(O)c1
InChIInChI=1S/C16H20NO5P/c1-2-11(12-4-3-5-14(18)9-12)8-13-6-7-15(19)10-16(13)17-23(20,21)22/h3-7,9-11,18-19H,2,8H2,1H3,(H3,17,20,21,22)
InChIKeyKBTQNWSHYJSZJP-UHFFFAOYSA-N
MW337.31 g/mol
LogP3.34
Rot. Bonds6

About [5-hydroxy-2-[2-(3-hydroxyphenyl)butyl]anilino]phosphonic acid

[5-hydroxy-2-[2-(3-hydroxyphenyl)butyl]anilino]phosphonic acid (PubChem CID 57144956) has the molecular formula C16H20NO5P and a molecular weight of 337.31 g/mol. Its IUPAC name is [5-hydroxy-2-[2-(3-hydroxyphenyl)butyl]anilino]phosphonic acid.

Molecular Properties

Compound Name[5-hydroxy-2-[2-(3-hydroxyphenyl)butyl]anilino]phosphonic acid
PubChem CID57144956
Molecular FormulaC16H20NO5P
Molecular Weight337.31 g/mol
Exact Mass337.11
IUPAC Name[5-hydroxy-2-[2-(3-hydroxyphenyl)butyl]anilino]phosphonic acid
SMILESCCC(Cc1ccc(O)cc1NP(=O)(O)O)c1cccc(O)c1
InChIInChI=1S/C16H20NO5P/c1-2-11(12-4-3-5-14(18)9-12)8-13-6-7-15(19)10-16(13)17-23(20,21)22/h3-7,9-11,18-19H,2,8H2,1H3,(H3,17,20,21,22)
InChIKeyKBTQNWSHYJSZJP-UHFFFAOYSA-N
XLogP3.34
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-hydroxy-2-[2-(3-hydroxyphenyl)butyl]phenyl]phosphonic acid
CID 56977149
[3-hydroxy-2-[2-(3-hydroxyphenyl)butyl]phenyl]phosphonic acid
CID 57282972
[4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]anilino]phosphonic acid
CID 54294496
[[3-hydroxy-6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
CID 22673597
[5-hydroxy-2-[2-(4-hydroxyphenyl)butyl]phenyl]phosphonic acid
CID 57191516
[3,5-dihydroxy-2-[2-(3-hydroxyphenyl)propanoyl]anilino]phosphonic acid
CID 54173444
[5-hydroxy-2-[2-(4-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate
CID 22673753
3-hex-5-yn-3-ylphenol
CID 83930314
6-(3-hydroxyphenyl)octan-3-one
CID 83930268
3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol
CID 6917687
[[3-hydroxy-6-[2-(3-hydroxyphenyl)propyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
CID 22673757
3-[1-(1-ethyltriazol-4-yl)butan-2-yl]phenol
CID 112718351

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-2-[2-(3-hydroxyphenyl)butyl]anilino]phosphonic acid?
The IUPAC name of [5-hydroxy-2-[2-(3-hydroxyphenyl)butyl]anilino]phosphonic acid (CID 57144956) is [5-hydroxy-2-[2-(3-hydroxyphenyl)butyl]anilino]phosphonic acid.
What is the SMILES notation for [5-hydroxy-2-[2-(3-hydroxyphenyl)butyl]anilino]phosphonic acid?
The canonical SMILES for [5-hydroxy-2-[2-(3-hydroxyphenyl)butyl]anilino]phosphonic acid is CCC(Cc1ccc(O)cc1NP(=O)(O)O)c1cccc(O)c1.
What is the InChIKey of [5-hydroxy-2-[2-(3-hydroxyphenyl)butyl]anilino]phosphonic acid?
The InChIKey is KBTQNWSHYJSZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20NO5P/c1-2-11(12-4-3-5-14(18)9-12)8-13-6-7-15(19)10-16(13)17-23(20,21)22/h3-7,9-11,18-19H,2,8H2,1H3,(H3,17,20,21,22).
What are the key properties of [5-hydroxy-2-[2-(3-hydroxyphenyl)butyl]anilino]phosphonic acid?
[5-hydroxy-2-[2-(3-hydroxyphenyl)butyl]anilino]phosphonic acid has a molecular weight of 337.31 g/mol, XLogP of 3.34, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-2-[2-(3-hydroxyphenyl)butyl]anilino]phosphonic acid is sourced from PubChem (CID 57144956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).