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

C16H20NO6P — CID 22673587

IUPAC[[3-hydroxy-6-[4-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
SMILESO=C1C=C(O)C=C(NP(=O)(O)O)C1CCCCc1ccc(O)cc1
InChIInChI=1S/C16H20NO6P/c18-12-7-5-11(6-8-12)3-1-2-4-14-15(17-24(21,22)23)9-13(19)10-16(14)20/h5-10,14,18-19H,1-4H2,(H3,17,21,22,23)
InChIKeyITASVHJJNYUHQE-UHFFFAOYSA-N
MW353.31 g/mol
LogP2.31
Rot. Bonds7

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

[[3-hydroxy-6-[4-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid (PubChem CID 22673587) has the molecular formula C16H20NO6P and a molecular weight of 353.31 g/mol. Its IUPAC name is [[3-hydroxy-6-[4-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid.

Molecular Properties

Compound Name[[3-hydroxy-6-[4-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
PubChem CID22673587
Molecular FormulaC16H20NO6P
Molecular Weight353.31 g/mol
Exact Mass353.10
IUPAC Name[[3-hydroxy-6-[4-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
SMILESO=C1C=C(O)C=C(NP(=O)(O)O)C1CCCCc1ccc(O)cc1
InChIInChI=1S/C16H20NO6P/c18-12-7-5-11(6-8-12)3-1-2-4-14-15(17-24(21,22)23)9-13(19)10-16(14)20/h5-10,14,18-19H,1-4H2,(H3,17,21,22,23)
InChIKeyITASVHJJNYUHQE-UHFFFAOYSA-N
XLogP2.31
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 52.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[[3-hydroxy-6-[1-hydroxy-4-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
CID 22673643
[[3-hydroxy-6-[2-(3-hydroxyphenyl)propyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
CID 22673757
[[3-hydroxy-6-[1-hydroxy-4-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
CID 22673592
[[6-[2-(4-hydroxyphenyl)acetyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid
CID 22673791
[[6-[1,1-dihydroxy-2-(3-hydroxyphenyl)ethyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
CID 22673574
4-[11-(4-hydroxyphenyl)undecyl]phenol
CID 23191182
tris(4-nonylphenol);phosphoric acid
CID 71361187
5-[3-(4-hydroxyphenyl)propyl]imidazolidine-2,4-dione
CID 140970561
[3-hydroxy-2-[1-hydroxy-4-(4-hydroxyphenyl)butyl]anilino]phosphonic acid
CID 54197801
4-[5-(4-hydroxycyclohexyl)pentyl]phenol
CID 15052392
4-[4-(4-pentylcyclohexyl)butyl]phenol
CID 19371124
4-(2-aminoethyl)phenol;phosphoric acid
CID 3029836

Frequently Asked Questions

What is the IUPAC name of [[3-hydroxy-6-[4-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
The IUPAC name of [[3-hydroxy-6-[4-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid (CID 22673587) is [[3-hydroxy-6-[4-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid.
What is the SMILES notation for [[3-hydroxy-6-[4-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
The canonical SMILES for [[3-hydroxy-6-[4-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid is O=C1C=C(O)C=C(NP(=O)(O)O)C1CCCCc1ccc(O)cc1.
What is the InChIKey of [[3-hydroxy-6-[4-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
The InChIKey is ITASVHJJNYUHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20NO6P/c18-12-7-5-11(6-8-12)3-1-2-4-14-15(17-24(21,22)23)9-13(19)10-16(14)20/h5-10,14,18-19H,1-4H2,(H3,17,21,22,23).
What are the key properties of [[3-hydroxy-6-[4-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
[[3-hydroxy-6-[4-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid has a molecular weight of 353.31 g/mol, XLogP of 2.31, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-hydroxy-6-[4-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid is sourced from PubChem (CID 22673587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).