[3,5-dihydroxy-2-[2-(3-hydroxyphenyl)propanoyl]anilino]phosphonic acid

C15H16NO7P — CID 54173444

IUPAC[3,5-dihydroxy-2-[2-(3-hydroxyphenyl)propanoyl]anilino]phosphonic acid
SMILESCC(C(=O)c1c(O)cc(O)cc1NP(=O)(O)O)c1cccc(O)c1
InChIInChI=1S/C15H16NO7P/c1-8(9-3-2-4-10(17)5-9)15(20)14-12(16-24(21,22)23)6-11(18)7-13(14)19/h2-8,17-19H,1H3,(H3,16,21,22,23)
InChIKeyOWPNXXPYPPMHMP-UHFFFAOYSA-N
MW353.27 g/mol
LogP2.29
Rot. Bonds5

About [3,5-dihydroxy-2-[2-(3-hydroxyphenyl)propanoyl]anilino]phosphonic acid

[3,5-dihydroxy-2-[2-(3-hydroxyphenyl)propanoyl]anilino]phosphonic acid (PubChem CID 54173444) has the molecular formula C15H16NO7P and a molecular weight of 353.27 g/mol. Its IUPAC name is [3,5-dihydroxy-2-[2-(3-hydroxyphenyl)propanoyl]anilino]phosphonic acid.

Molecular Properties

Compound Name[3,5-dihydroxy-2-[2-(3-hydroxyphenyl)propanoyl]anilino]phosphonic acid
PubChem CID54173444
Molecular FormulaC15H16NO7P
Molecular Weight353.27 g/mol
Exact Mass353.07
IUPAC Name[3,5-dihydroxy-2-[2-(3-hydroxyphenyl)propanoyl]anilino]phosphonic acid
SMILESCC(C(=O)c1c(O)cc(O)cc1NP(=O)(O)O)c1cccc(O)c1
InChIInChI=1S/C15H16NO7P/c1-8(9-3-2-4-10(17)5-9)15(20)14-12(16-24(21,22)23)6-11(18)7-13(14)19/h2-8,17-19H,1H3,(H3,16,21,22,23)
InChIKeyOWPNXXPYPPMHMP-UHFFFAOYSA-N
XLogP2.29
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.27
LogP ≤ 52.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-dihydroxy-2-[2-(3-hydroxyphenyl)propanoyl]anilino]phosphonic acid?
The IUPAC name of [3,5-dihydroxy-2-[2-(3-hydroxyphenyl)propanoyl]anilino]phosphonic acid (CID 54173444) is [3,5-dihydroxy-2-[2-(3-hydroxyphenyl)propanoyl]anilino]phosphonic acid.
What is the SMILES notation for [3,5-dihydroxy-2-[2-(3-hydroxyphenyl)propanoyl]anilino]phosphonic acid?
The canonical SMILES for [3,5-dihydroxy-2-[2-(3-hydroxyphenyl)propanoyl]anilino]phosphonic acid is CC(C(=O)c1c(O)cc(O)cc1NP(=O)(O)O)c1cccc(O)c1.
What is the InChIKey of [3,5-dihydroxy-2-[2-(3-hydroxyphenyl)propanoyl]anilino]phosphonic acid?
The InChIKey is OWPNXXPYPPMHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16NO7P/c1-8(9-3-2-4-10(17)5-9)15(20)14-12(16-24(21,22)23)6-11(18)7-13(14)19/h2-8,17-19H,1H3,(H3,16,21,22,23).
What are the key properties of [3,5-dihydroxy-2-[2-(3-hydroxyphenyl)propanoyl]anilino]phosphonic acid?
[3,5-dihydroxy-2-[2-(3-hydroxyphenyl)propanoyl]anilino]phosphonic acid has a molecular weight of 353.27 g/mol, XLogP of 2.29, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dihydroxy-2-[2-(3-hydroxyphenyl)propanoyl]anilino]phosphonic acid is sourced from PubChem (CID 54173444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).