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

C16H18NO6P — CID 54294496

IUPAC[4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]anilino]phosphonic acid
SMILESCC(CC(=O)c1cc(O)ccc1NP(=O)(O)O)c1cccc(O)c1
InChIInChI=1S/C16H18NO6P/c1-10(11-3-2-4-12(18)8-11)7-16(20)14-9-13(19)5-6-15(14)17-24(21,22)23/h2-6,8-10,18-19H,7H2,1H3,(H3,17,21,22,23)
InChIKeyRZVMAHYABRACND-UHFFFAOYSA-N
MW351.30 g/mol
LogP2.98
Rot. Bonds6

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

[4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]anilino]phosphonic acid (PubChem CID 54294496) has the molecular formula C16H18NO6P and a molecular weight of 351.30 g/mol. Its IUPAC name is [4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]anilino]phosphonic acid.

Molecular Properties

Compound Name[4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]anilino]phosphonic acid
PubChem CID54294496
Molecular FormulaC16H18NO6P
Molecular Weight351.30 g/mol
Exact Mass351.09
IUPAC Name[4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]anilino]phosphonic acid
SMILESCC(CC(=O)c1cc(O)ccc1NP(=O)(O)O)c1cccc(O)c1
InChIInChI=1S/C16H18NO6P/c1-10(11-3-2-4-12(18)8-11)7-16(20)14-9-13(19)5-6-15(14)17-24(21,22)23/h2-6,8-10,18-19H,7H2,1H3,(H3,17,21,22,23)
InChIKeyRZVMAHYABRACND-UHFFFAOYSA-N
XLogP2.98
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 52.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]phosphonic acid
CID 57153076
[3-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]sulfanylphosphonic acid
CID 22673625
[5-hydroxy-2-[2-(3-hydroxyphenyl)butyl]anilino]phosphonic acid
CID 57144956
[3,5-dihydroxy-2-[2-(3-hydroxyphenyl)propanoyl]anilino]phosphonic acid
CID 54173444
[[3-hydroxy-6-[2-(3-hydroxyphenyl)propyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
CID 22673757
3-(1-isocyanopropan-2-yl)phenol
CID 105431642
methylcarbamic acid;3-pentan-2-ylphenol
CID 174607568
3-(3-hydroxyphenyl)butanenitrile
CID 77440133
[(1S)-1-(3-hydroxyphenyl)ethyl]urea
CID 130686101
3-(1-hydroxyethyl)phenol;methanesulfonic acid
CID 174877430
3-[1-(dimethylamino)propan-2-yl]phenol
CID 3029890
2-[(3S)-3-phenylbutanoyl]benzoic acid
CID 58351071

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]anilino]phosphonic acid?
The IUPAC name of [4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]anilino]phosphonic acid (CID 54294496) is [4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]anilino]phosphonic acid.
What is the SMILES notation for [4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]anilino]phosphonic acid?
The canonical SMILES for [4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]anilino]phosphonic acid is CC(CC(=O)c1cc(O)ccc1NP(=O)(O)O)c1cccc(O)c1.
What is the InChIKey of [4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]anilino]phosphonic acid?
The InChIKey is RZVMAHYABRACND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18NO6P/c1-10(11-3-2-4-12(18)8-11)7-16(20)14-9-13(19)5-6-15(14)17-24(21,22)23/h2-6,8-10,18-19H,7H2,1H3,(H3,17,21,22,23).
What are the key properties of [4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]anilino]phosphonic acid?
[4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]anilino]phosphonic acid has a molecular weight of 351.30 g/mol, XLogP of 2.98, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]anilino]phosphonic acid is sourced from PubChem (CID 54294496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).