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

C15H18NO6P — CID 22673757

IUPAC[[3-hydroxy-6-[2-(3-hydroxyphenyl)propyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
SMILESCC(CC1C(=O)C=C(O)C=C1NP(=O)(O)O)c1cccc(O)c1
InChIInChI=1S/C15H18NO6P/c1-9(10-3-2-4-11(17)6-10)5-13-14(16-23(20,21)22)7-12(18)8-15(13)19/h2-4,6-9,13,17-18H,5H2,1H3,(H3,16,20,21,22)
InChIKeyKJZCXZVFLRFKMW-UHFFFAOYSA-N
MW339.28 g/mol
LogP2.09
Rot. Bonds5

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

[[3-hydroxy-6-[2-(3-hydroxyphenyl)propyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid (PubChem CID 22673757) has the molecular formula C15H18NO6P and a molecular weight of 339.28 g/mol. Its IUPAC name is [[3-hydroxy-6-[2-(3-hydroxyphenyl)propyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid.

Molecular Properties

Compound Name[[3-hydroxy-6-[2-(3-hydroxyphenyl)propyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
PubChem CID22673757
Molecular FormulaC15H18NO6P
Molecular Weight339.28 g/mol
Exact Mass339.09
IUPAC Name[[3-hydroxy-6-[2-(3-hydroxyphenyl)propyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
SMILESCC(CC1C(=O)C=C(O)C=C1NP(=O)(O)O)c1cccc(O)c1
InChIInChI=1S/C15H18NO6P/c1-9(10-3-2-4-11(17)6-10)5-13-14(16-23(20,21)22)7-12(18)8-15(13)19/h2-4,6-9,13,17-18H,5H2,1H3,(H3,16,20,21,22)
InChIKeyKJZCXZVFLRFKMW-UHFFFAOYSA-N
XLogP2.09
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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-[2-(3-hydroxyphenyl)propyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
The IUPAC name of [[3-hydroxy-6-[2-(3-hydroxyphenyl)propyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid (CID 22673757) is [[3-hydroxy-6-[2-(3-hydroxyphenyl)propyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid.
What is the SMILES notation for [[3-hydroxy-6-[2-(3-hydroxyphenyl)propyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
The canonical SMILES for [[3-hydroxy-6-[2-(3-hydroxyphenyl)propyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid is CC(CC1C(=O)C=C(O)C=C1NP(=O)(O)O)c1cccc(O)c1.
What is the InChIKey of [[3-hydroxy-6-[2-(3-hydroxyphenyl)propyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
The InChIKey is KJZCXZVFLRFKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18NO6P/c1-9(10-3-2-4-11(17)6-10)5-13-14(16-23(20,21)22)7-12(18)8-15(13)19/h2-4,6-9,13,17-18H,5H2,1H3,(H3,16,20,21,22).
What are the key properties of [[3-hydroxy-6-[2-(3-hydroxyphenyl)propyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
[[3-hydroxy-6-[2-(3-hydroxyphenyl)propyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid has a molecular weight of 339.28 g/mol, XLogP of 2.09, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-hydroxy-6-[2-(3-hydroxyphenyl)propyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid is sourced from PubChem (CID 22673757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).