[[3-hydroxy-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid

C14H16NO7P — CID 22673513

IUPAC[[3-hydroxy-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
SMILESO=C1C=C(O)C=C(NP(=O)(O)O)C1C(O)Cc1ccc(O)cc1
InChIInChI=1S/C14H16NO7P/c16-9-3-1-8(2-4-9)5-12(18)14-11(15-23(20,21)22)6-10(17)7-13(14)19/h1-4,6-7,12,14,16-18H,5H2,(H3,15,20,21,22)
InChIKeyVCKDLBDANQHUOZ-UHFFFAOYSA-N
MW341.26 g/mol
LogP0.50
Rot. Bonds5

About [[3-hydroxy-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid

[[3-hydroxy-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid (PubChem CID 22673513) has the molecular formula C14H16NO7P and a molecular weight of 341.26 g/mol. Its IUPAC name is [[3-hydroxy-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid.

Molecular Properties

Compound Name[[3-hydroxy-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
PubChem CID22673513
Molecular FormulaC14H16NO7P
Molecular Weight341.26 g/mol
Exact Mass341.07
IUPAC Name[[3-hydroxy-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
SMILESO=C1C=C(O)C=C(NP(=O)(O)O)C1C(O)Cc1ccc(O)cc1
InChIInChI=1S/C14H16NO7P/c16-9-3-1-8(2-4-9)5-12(18)14-11(15-23(20,21)22)6-10(17)7-13(14)19/h1-4,6-7,12,14,16-18H,5H2,(H3,15,20,21,22)
InChIKeyVCKDLBDANQHUOZ-UHFFFAOYSA-N
XLogP0.50
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.26
LogP ≤ 50.50
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-hydroxy-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
The IUPAC name of [[3-hydroxy-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid (CID 22673513) is [[3-hydroxy-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid.
What is the SMILES notation for [[3-hydroxy-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
The canonical SMILES for [[3-hydroxy-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid is O=C1C=C(O)C=C(NP(=O)(O)O)C1C(O)Cc1ccc(O)cc1.
What is the InChIKey of [[3-hydroxy-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
The InChIKey is VCKDLBDANQHUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16NO7P/c16-9-3-1-8(2-4-9)5-12(18)14-11(15-23(20,21)22)6-10(17)7-13(14)19/h1-4,6-7,12,14,16-18H,5H2,(H3,15,20,21,22).
What are the key properties of [[3-hydroxy-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
[[3-hydroxy-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid has a molecular weight of 341.26 g/mol, XLogP of 0.50, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-hydroxy-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid is sourced from PubChem (CID 22673513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).