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

C16H20NO5P — CID 22673483

IUPAC[[6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
SMILESCCC(CC1C(=O)C=CC=C1NP(=O)(O)O)c1cccc(O)c1
InChIInChI=1S/C16H20NO5P/c1-2-11(12-5-3-6-13(18)9-12)10-14-15(17-23(20,21)22)7-4-8-16(14)19/h3-9,11,14,18H,2,10H2,1H3,(H3,17,20,21,22)
InChIKeyUVGIKRHTOGDZOF-UHFFFAOYSA-N
MW337.31 g/mol
LogP2.60
Rot. Bonds6

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

[[6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid (PubChem CID 22673483) has the molecular formula C16H20NO5P and a molecular weight of 337.31 g/mol. Its IUPAC name is [[6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid.

Molecular Properties

Compound Name[[6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
PubChem CID22673483
Molecular FormulaC16H20NO5P
Molecular Weight337.31 g/mol
Exact Mass337.11
IUPAC Name[[6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
SMILESCCC(CC1C(=O)C=CC=C1NP(=O)(O)O)c1cccc(O)c1
InChIInChI=1S/C16H20NO5P/c1-2-11(12-5-3-6-13(18)9-12)10-14-15(17-23(20,21)22)7-4-8-16(14)19/h3-9,11,14,18H,2,10H2,1H3,(H3,17,20,21,22)
InChIKeyUVGIKRHTOGDZOF-UHFFFAOYSA-N
XLogP2.60
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
The IUPAC name of [[6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid (CID 22673483) is [[6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid.
What is the SMILES notation for [[6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
The canonical SMILES for [[6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid is CCC(CC1C(=O)C=CC=C1NP(=O)(O)O)c1cccc(O)c1.
What is the InChIKey of [[6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
The InChIKey is UVGIKRHTOGDZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20NO5P/c1-2-11(12-5-3-6-13(18)9-12)10-14-15(17-23(20,21)22)7-4-8-16(14)19/h3-9,11,14,18H,2,10H2,1H3,(H3,17,20,21,22).
What are the key properties of [[6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
[[6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid has a molecular weight of 337.31 g/mol, XLogP of 2.60, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid is sourced from PubChem (CID 22673483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).